#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:03:29 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/20/2212008.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2212008
loop_
_publ_author_name
'Ray J. Butcher'
'Yathirajan, H. S.'
'Ashalatha, B. V.'
'Narayana, B.'
'Sarojini, B. K.'
_publ_section_title
;
 1-(3-Bromo-2-thienyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
;
_journal_coeditor_code           AT2215
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1005
_journal_page_last               o1007
_journal_paper_doi               10.1107/S1600536807003789
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C15 H14 Br N O S'
_chemical_formula_moiety         'C15 H14 Br N O S'
_chemical_formula_sum            'C15 H14 Br N O S'
_chemical_formula_weight         336.24
_chemical_name_systematic
;
1-(3-Bromo-2-thienyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.4440(10)
_cell_angle_beta                 101.6730(10)
_cell_angle_gamma                107.3220(10)
_cell_formula_units_Z            4
_cell_length_a                   9.6866(3)
_cell_length_b                   12.6923(4)
_cell_length_c                   12.8555(5)
_cell_measurement_reflns_used    5101
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.30
_cell_measurement_theta_min      2.18
_cell_volume                     1461.51(9)
_computing_cell_refinement       APEX-2
_computing_data_collection       'APEX-2 (Bruker, 2006)'
_computing_data_reduction        APEX-2
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0201
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13636
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.57
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.946
_exptl_absorpt_correction_T_max  0.5903
_exptl_absorpt_correction_T_min  0.2709
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0395P)²+0.3574P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                4472
_reflns_number_total             6034
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2215.cif
_cod_data_source_block           I
_cod_database_code               2212008
_cod_database_fobs_code          2212008
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Br Br1A 0.06599(3) 0.92909(2) 0.25692(2) 0.06868(10) Uani d . 1
Br Br1B 0.32237(4) 1.18885(3) 0.48065(3) 0.08489(12) Uani d . 1
S S1A -0.40191(8) 0.72216(6) 0.19760(6) 0.0730(2) Uani d . 1
S S1B 0.49065(10) 1.20267(8) 0.18709(8) 0.0973(3) Uani d . 1
O O1A -0.43671(19) 0.89609(16) 0.08481(17) 0.0765(5) Uani d . 1
O O1B 0.4683(3) 1.41658(19) 0.21303(17) 0.0904(6) Uani d . 1
N N1A 0.1525(3) 1.46271(18) -0.07988(17) 0.0678(6) Uani d . 1
N N1B 0.1192(3) 1.7883(2) 0.59756(19) 0.0735(6) Uani d . 1
C C1A -0.2843(4) 0.6695(2) 0.2782(2) 0.0793(8) Uani d . 1
H H1AA -0.3154 0.6035 0.3063 0.095 Uiso calc R 1
C C2A -0.1417(3) 0.7340(2) 0.2964(2) 0.0670(7) Uani d . 1
H H2AA -0.0627 0.7186 0.3394 0.080 Uiso calc R 1
C C3A -0.1261(3) 0.82743(19) 0.24306(18) 0.0522(5) Uani d . 1
C C4A -0.2568(2) 0.83490(18) 0.18455(18) 0.0490(5) Uani d . 1
C C5A -0.3028(3) 0.91265(19) 0.11580(19) 0.0531(5) Uani d . 1
C C6A -0.1923(3) 1.0037(2) 0.0884(2) 0.0577(6) Uani d . 1
H H6AA -0.0925 1.0093 0.1102 0.069 Uiso calc R 1
C C7A -0.2282(3) 1.0800(2) 0.03303(18) 0.0557(6) Uani d . 1
H H7AA -0.3293 1.0696 0.0097 0.067 Uiso calc R 1
C C8A -0.1283(3) 1.1771(2) 0.00501(18) 0.0531(5) Uani d . 1
C C9A 0.0267(3) 1.2116(2) 0.04324(19) 0.0582(6) Uani d . 1
H H9AA 0.0687 1.1696 0.0883 0.070 Uiso calc R 1
C C10A 0.1182(3) 1.3049(2) 0.01646(19) 0.0585(6) Uani d . 1
H H10A 0.2204 1.3257 0.0447 0.070 Uiso calc R 1
C C11A 0.0608(3) 1.3700(2) -0.05307(18) 0.0549(6) Uani d . 1
C C12A -0.0942(3) 1.3352(2) -0.09262(19) 0.0604(6) Uani d . 1
H H12A -0.1362 1.3756 -0.1395 0.072 Uiso calc R 1
C C13A -0.1845(3) 1.2427(2) -0.0634(2) 0.0610(6) Uani d . 1
H H13A -0.2869 1.2228 -0.0901 0.073 Uiso calc R 1
C C14A 0.0942(4) 1.5228(2) -0.1603(2) 0.0801(8) Uani d . 1
H H14A 0.0319 1.4709 -0.2223 0.120 Uiso calc R 1
H H14B 0.1753 1.5749 -0.1805 0.120 Uiso calc R 1
H H14C 0.0369 1.5624 -0.1311 0.120 Uiso calc R 1
C C15A 0.3091(3) 1.5071(3) -0.0280(3) 0.0842(9) Uani d . 1
H H15A 0.3212 1.5203 0.0484 0.126 Uiso calc R 1
H H15B 0.3526 1.5759 -0.0529 0.126 Uiso calc R 1
H H15C 0.3577 1.4544 -0.0450 0.126 Uiso calc R 1
C C1B 0.4765(4) 1.0823(3) 0.2352(4) 0.1081(13) Uani d . 1
H H1BA 0.5005 1.0244 0.2025 0.130 Uiso calc R 1
C C2B 0.4266(3) 1.0773(3) 0.3270(3) 0.0925(10) Uani d . 1
H H2BA 0.4136 1.0168 0.3647 0.111 Uiso calc R 1
C C3B 0.3973(3) 1.1763(2) 0.3569(2) 0.0705(7) Uani d . 1
C C4B 0.4275(3) 1.2548(2) 0.2904(2) 0.0674(7) Uani d . 1
C C5B 0.4222(3) 1.3686(2) 0.2848(2) 0.0658(7) Uani d . 1
C C6B 0.3626(3) 1.4227(2) 0.3607(2) 0.0648(6) Uani d . 1
H H6BA 0.3370 1.3878 0.4183 0.078 Uiso calc R 1
C C7B 0.3441(3) 1.5209(2) 0.3492(2) 0.0611(6) Uani d . 1
H H7BA 0.3723 1.5515 0.2903 0.073 Uiso calc R 1
C C8B 0.2866(3) 1.5873(2) 0.41480(18) 0.0555(6) Uani d . 1
C C9B 0.2278(3) 1.5515(2) 0.5017(2) 0.0647(7) Uani d . 1
H H9BA 0.2249 1.4812 0.5190 0.078 Uiso calc R 1
C C10B 0.1745(3) 1.6166(2) 0.5617(2) 0.0666(7) Uani d . 1
H H10B 0.1361 1.5893 0.6185 0.080 Uiso calc R 1
C C11B 0.1761(3) 1.7236(2) 0.53986(19) 0.0584(6) Uani d . 1
C C12B 0.2368(3) 1.7601(2) 0.4536(2) 0.0623(6) Uani d . 1
H H12B 0.2421 1.8310 0.4369 0.075 Uiso calc R 1
C C13B 0.2879(3) 1.6933(2) 0.3936(2) 0.0619(6) Uani d . 1
H H13B 0.3253 1.7198 0.3361 0.074 Uiso calc R 1
C C14B 0.1387(4) 1.9031(3) 0.5831(3) 0.0912(10) Uani d . 1
H H14D 0.2430 1.9440 0.5977 0.137 Uiso calc R 1
H H14E 0.0938 1.9354 0.6315 0.137 Uiso calc R 1
H H14F 0.0922 1.9061 0.5105 0.137 Uiso calc R 1
C C15B 0.0588(4) 1.7508(3) 0.6869(3) 0.0862(9) Uani d . 1
H H15D -0.0113 1.6769 0.6652 0.129 Uiso calc R 1
H H15E 0.0095 1.8006 0.7099 0.129 Uiso calc R 1
H H15F 0.1380 1.7500 0.7451 0.129 Uiso calc R 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1A S1A C4A 92.22(13) ?
C1B S1B C4B 92.33(18) ?
C11A N1A C15A 121.9(2) ?
C11A N1A C14A 120.7(2) ?
C15A N1A C14A 117.4(2) ?
C11B N1B C15B 121.1(2) ?
C11B N1B C14B 121.3(2) ?
C15B N1B C14B 116.8(2) ?
C2A C1A S1A 112.3(2) ?
C2A C1A H1AA 123.8 ?
S1A C1A H1AA 123.8 ?
C1A C2A C3A 112.0(2) ?
C1A C2A H2AA 124.0 ?
C3A C2A H2AA 124.0 ?
C4A C3A C2A 114.7(2) ?
C4A C3A Br1A 126.34(18) ?
C2A C3A Br1A 119.00(18) ?
C3A C4A C5A 136.8(2) ?
C3A C4A S1A 108.81(18) ?
C5A C4A S1A 114.43(17) ?
O1A C5A C6A 122.6(2) y
O1A C5A C4A 117.0(2) y
C6A C5A C4A 120.4(2) y
C7A C6A C5A 122.4(2) ?
C7A C6A H6AA 118.8 ?
C5A C6A H6AA 118.8 ?
C6A C7A C8A 127.5(2) ?
C6A C7A H7AA 116.3 ?
C8A C7A H7AA 116.3 ?
C13A C8A C9A 116.3(2) ?
C13A C8A C7A 120.2(2) ?
C9A C8A C7A 123.5(2) ?
C10A C9A C8A 122.1(2) ?
C10A C9A H9AA 118.9 ?
C8A C9A H9AA 118.9 ?
C9A C10A C11A 121.2(2) ?
C9A C10A H10A 119.4 ?
C11A C10A H10A 119.4 ?
N1A C11A C12A 122.0(2) ?
N1A C11A C10A 121.0(2) ?
C12A C11A C10A 116.9(2) ?
C13A C12A C11A 121.1(2) ?
C13A C12A H12A 119.4 ?
C11A C12A H12A 119.4 ?
C12A C13A C8A 122.3(2) ?
C12A C13A H13A 118.8 ?
C8A C13A H13A 118.8 ?
N1A C14A H14A 109.5 ?
N1A C14A H14B 109.5 ?
H14A C14A H14B 109.5 ?
N1A C14A H14C 109.5 ?
H14A C14A H14C 109.5 ?
H14B C14A H14C 109.5 ?
N1A C15A H15A 109.5 ?
N1A C15A H15B 109.5 ?
H15A C15A H15B 109.5 ?
N1A C15A H15C 109.5 ?
H15A C15A H15C 109.5 ?
H15B C15A H15C 109.5 ?
C2B C1B S1B 113.5(3) ?
C2B C1B H1BA 123.2 ?
S1B C1B H1BA 123.2 ?
C1B C2B C3B 110.7(3) ?
C1B C2B H2BA 124.7 ?
C3B C2B H2BA 124.7 ?
C4B C3B C2B 114.4(3) ?
C4B C3B Br1B 126.7(2) ?
C2B C3B Br1B 118.9(3) ?
C3B C4B C5B 137.2(2) ?
C3B C4B S1B 109.0(2) ?
C5B C4B S1B 113.7(2) ?
O1B C5B C6B 120.9(3) y
O1B C5B C4B 117.9(2) y
C6B C5B C4B 121.2(2) y
C7B C6B C5B 121.1(3) ?
C7B C6B H6BA 119.4 ?
C5B C6B H6BA 119.4 ?
C6B C7B C8B 129.5(2) ?
C6B C7B H7BA 115.3 ?
C8B C7B H7BA 115.3 ?
C13B C8B C9B 116.0(2) ?
C13B C8B C7B 120.3(2) ?
C9B C8B C7B 123.7(2) ?
C10B C9B C8B 122.0(2) ?
C10B C9B H9BA 119.0 ?
C8B C9B H9BA 119.0 ?
C9B C10B C11B 121.7(2) ?
C9B C10B H10B 119.1 ?
C11B C10B H10B 119.1 ?
N1B C11B C12B 121.4(2) ?
N1B C11B C10B 122.2(2) ?
C12B C11B C10B 116.3(2) ?
C13B C12B C11B 121.1(2) ?
C13B C12B H12B 119.4 ?
C11B C12B H12B 119.4 ?
C12B C13B C8B 122.9(2) ?
C12B C13B H13B 118.6 ?
C8B C13B H13B 118.6 ?
N1B C14B H14D 109.5 ?
N1B C14B H14E 109.5 ?
H14D C14B H14E 109.5 ?
N1B C14B H14F 109.5 ?
H14D C14B H14F 109.5 ?
H14E C14B H14F 109.5 ?
N1B C15B H15D 109.5 ?
N1B C15B H15E 109.5 ?
H15D C15B H15E 109.5 ?
N1B C15B H15F 109.5 ?
H15D C15B H15F 109.5 ?
H15E C15B H15F 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Br1A C3A 1.886(2) y
Br1B C3B 1.892(3) y
S1A C1A 1.703(3) y
S1A C4A 1.728(2) y
S1B C1B 1.670(5) y
S1B C4B 1.735(3) y
O1A C5A 1.225(3) y
O1B C5B 1.230(3) y
N1A C11A 1.363(3) ?
N1A C15A 1.445(4) ?
N1A C14A 1.453(4) ?
N1B C11B 1.367(3) ?
N1B C15B 1.442(4) ?
N1B C14B 1.443(4) ?
C1A C2A 1.341(4) ?
C1A H1AA 0.9300 ?
C2A C3A 1.400(3) ?
C2A H2AA 0.9300 ?
C3A C4A 1.369(3) ?
C4A C5A 1.480(3) y
C5A C6A 1.444(3) y
C6A C7A 1.332(3) y
C6A H6AA 0.9300 ?
C7A C8A 1.443(3) ?
C7A H7AA 0.9300 ?
C8A C13A 1.398(3) ?
C8A C9A 1.401(3) ?
C9A C10A 1.366(3) ?
C9A H9AA 0.9300 ?
C10A C11A 1.407(3) ?
C10A H10A 0.9300 ?
C11A C12A 1.403(3) ?
C12A C13A 1.368(3) ?
C12A H12A 0.9300 ?
C13A H13A 0.9300 ?
C14A H14A 0.9600 ?
C14A H14B 0.9600 ?
C14A H14C 0.9600 ?
C15A H15A 0.9600 ?
C15A H15B 0.9600 ?
C15A H15C 0.9600 ?
C1B C2B 1.361(5) ?
C1B H1BA 0.9300 ?
C2B C3B 1.411(4) ?
C2B H2BA 0.9300 ?
C3B C4B 1.367(4) ?
C4B C5B 1.467(4) ?
C5B C6B 1.456(4) y
C6B C7B 1.325(4) y
C6B H6BA 0.9300 y
C7B C8B 1.447(3) ?
C7B H7BA 0.9300 ?
C8B C13B 1.390(3) ?
C8B C9B 1.400(3) ?
C9B C10B 1.363(4) ?
C9B H9BA 0.9300 ?
C10B C11B 1.405(4) ?
C10B H10B 0.9300 ?
C11B C12B 1.404(4) ?
C12B C13B 1.364(4) ?
C12B H12B 0.9300 ?
C13B H13B 0.9300 ?
C14B H14D 0.9600 ?
C14B H14E 0.9600 ?
C14B H14F 0.9600 ?
C15B H15D 0.9600 ?
C15B H15E 0.9600 ?
C15B H15F 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
C7A H7AA O1A 2_475 0.93 2.52 3.404(3) 158.6
C1B H1BA O1A 1_655 0.93 2.43 3.341(4) 167.6
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C4A S1A C1A C2A 0.9(3)
S1A C1A C2A C3A -0.9(3)
C1A C2A C3A C4A 0.4(3)
C1A C2A C3A Br1A -179.6(2)
C2A C3A C4A C5A -180.0(2)
Br1A C3A C4A C5A 0.0(4)
C2A C3A C4A S1A 0.2(3)
Br1A C3A C4A S1A -179.80(13)
C1A S1A C4A C3A -0.59(19)
C1A S1A C4A C5A 179.53(18)
C3A C4A C5A O1A -172.7(3)
S1A C4A C5A O1A 7.1(3)
C3A C4A C5A C6A 6.9(4)
S1A C4A C5A C6A -173.30(18)
O1A C5A C6A C7A 4.2(4)
C4A C5A C6A C7A -175.3(2)
C5A C6A C7A C8A 177.0(2)
C6A C7A C8A C13A 173.2(2)
C6A C7A C8A C9A -7.0(4)
C13A C8A C9A C10A 0.8(4)
C7A C8A C9A C10A -179.0(2)
C8A C9A C10A C11A -1.3(4)
C15A N1A C11A C12A 171.4(2)
C14A N1A C11A C12A -6.7(4)
C15A N1A C11A C10A -8.4(4)
C14A N1A C11A C10A 173.5(2)
C9A C10A C11A N1A -179.8(2)
C9A C10A C11A C12A 0.5(3)
N1A C11A C12A C13A -179.0(2)
C10A C11A C12A C13A 0.7(3)
C11A C12A C13A C8A -1.2(4)
C9A C8A C13A C12A 0.5(4)
C7A C8A C13A C12A -179.8(2)
C4B S1B C1B C2B -0.3(3)
S1B C1B C2B C3B 0.9(4)
C1B C2B C3B C4B -1.2(4)
C1B C2B C3B Br1B 178.7(2)
C2B C3B C4B C5B -178.0(3)
Br1B C3B C4B C5B 2.1(5)
C2B C3B C4B S1B 1.0(3)
Br1B C3B C4B S1B -178.87(15)
C1B S1B C4B C3B -0.4(2)
C1B S1B C4B C5B 178.8(2)
C3B C4B C5B O1B 175.6(3)
S1B C4B C5B O1B -3.4(3)
C3B C4B C5B C6B -5.2(5)
S1B C4B C5B C6B 175.8(2)
O1B C5B C6B C7B 6.0(4)
C4B C5B C6B C7B -173.2(2)
C5B C6B C7B C8B 179.6(2)
C6B C7B C8B C13B 174.6(3)
C6B C7B C8B C9B -5.2(4)
C13B C8B C9B C10B 0.2(4)
C7B C8B C9B C10B -180.0(3)
C8B C9B C10B C11B -0.2(4)
C15B N1B C11B C12B -179.2(3)
C14B N1B C11B C12B -9.4(4)
C15B N1B C11B C10B 2.2(4)
C14B N1B C11B C10B 172.0(3)
C9B C10B C11B N1B 178.1(3)
C9B C10B C11B C12B -0.5(4)
N1B C11B C12B C13B -177.4(2)
C10B C11B C12B C13B 1.3(4)
C11B C12B C13B C8B -1.4(4)
C9B C8B C13B C12B 0.6(4)
C7B C8B C13B C12B -179.2(2)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 24737121
