#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/17/7051750.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7051750
loop_
_publ_author_name
'Altamura, Maria'
'Fedi, Valentina'
'Giannotti, Danilo'
'Paoli, Paola'
'Rossi, Patrizia'
_publ_section_title
;
 Privileged structures: synthesis and structural investigations on
 tricyclic sulfonamides
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2219
_journal_paper_doi               10.1039/b9nj00279k
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C12 H9 N O2 S2'
_chemical_formula_weight         263.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.175(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.1412(5)
_cell_length_b                   22.2553(18)
_cell_length_c                   7.9556(5)
_cell_measurement_temperature    298
_cell_volume                     1194.23(16)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_computing_molecular_graphics    'ORTEP-3 (Farruggia, 1997)'
_computing_publication_material  'PARST97 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare, 1999)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 16.4547
_diffrn_measured_fraction_theta_full 0.851
_diffrn_measured_fraction_theta_max 0.851
_diffrn_measurement_device_type  'Xcalibur3 4 circles diffractometer'
_diffrn_measurement_method       'intensity from ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0738
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            8323
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         3.80
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.2 (release 20-01-2006 CrysAlis171 .NET)
(compiled Jan 20 2006,12:36:28)
;
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.275
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2569
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0371P)²+0.3350P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0795
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                1488
_reflns_number_total             2569
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b9nj00279k.txt
_cod_data_source_block           13a
_cod_original_cell_volume        1194.23(15)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7051750
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.12283(10) 0.17750(3) 0.38946(8) 0.0459(2) Uani 1 1 d . . .
S2 S -0.16385(11) 0.12959(4) 0.65638(10) 0.0639(3) Uani 1 1 d . . .
O1 O 0.1417(3) 0.23898(9) 0.3443(2) 0.0685(6) Uani 1 1 d . . .
O2 O 0.2312(3) 0.13200(9) 0.3344(2) 0.0624(6) Uani 1 1 d . . .
N1 N -0.1092(4) 0.16155(12) 0.3052(3) 0.0481(6) Uani 1 1 d . . .
C1 C 0.1984(3) 0.17417(10) 0.6244(3) 0.0370(6) Uani 1 1 d . . .
C2 C 0.0876(4) 0.15297(12) 0.7280(3) 0.0426(6) Uani 1 1 d . . .
C3 C 0.1757(5) 0.15403(14) 0.9116(4) 0.0541(8) Uani 1 1 d . . .
C4 C 0.3652(5) 0.17439(15) 0.9911(4) 0.0611(8) Uani 1 1 d . . .
C5 C 0.4740(5) 0.19435(15) 0.8890(4) 0.0639(9) Uani 1 1 d . . .
C6 C 0.3912(4) 0.19420(12) 0.7056(4) 0.0483(7) Uani 1 1 d . . .
C7 C -0.1719(4) 0.10104(12) 0.3186(3) 0.0474(7) Uani 1 1 d . . .
C8 C -0.1951(3) 0.08062(13) 0.4741(4) 0.0519(7) Uani 1 1 d . . .
C9 C -0.2610(4) 0.02215(17) 0.4815(6) 0.0680(9) Uani 1 1 d . . .
C10 C -0.3013(5) -0.0145(2) 0.3349(7) 0.0858(13) Uani 1 1 d . . .
C11 C -0.2728(5) 0.00556(17) 0.1827(7) 0.0851(13) Uani 1 1 d . . .
C12 C -0.2091(5) 0.06335(16) 0.1739(5) 0.0659(9) Uani 1 1 d . . .
H1N H -0.165(3) 0.1852(11) 0.323(3) 0.023(8) Uiso 1 1 d . . .
H3 H 0.106(4) 0.1401(13) 0.979(4) 0.068(9) Uiso 1 1 d . . .
H4 H 0.420(4) 0.1725(13) 1.120(4) 0.078(9) Uiso 1 1 d . . .
H5 H 0.593(4) 0.2074(12) 0.933(4) 0.056(8) Uiso 1 1 d . . .
H6 H 0.470(4) 0.2042(10) 0.631(3) 0.045(7) Uiso 1 1 d . . .
H9 H -0.276(4) 0.0110(13) 0.592(4) 0.068(10) Uiso 1 1 d . . .
H10 H -0.344(5) -0.0514(18) 0.347(4) 0.101(14) Uiso 1 1 d . . .
H11 H -0.296(5) -0.0221(17) 0.086(5) 0.093(11) Uiso 1 1 d . . .
H12 H -0.185(4) 0.0762(14) 0.079(4) 0.067(11) Uiso 1 1 d . . .
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'
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'
N N 0.0061 0.0033 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 S1 O1 119.71(13) . . ?
O2 S1 N1 107.66(13) . . ?
O1 S1 N1 105.97(13) . . ?
O2 S1 C1 106.65(11) . . ?
O1 S1 C1 106.49(11) . . ?
N1 S1 C1 110.22(12) . . ?
C8 S2 C2 106.61(12) . . ?
C7 N1 S1 118.67(19) . . ?
C6 C1 C2 120.0(2) . . ?
C6 C1 S1 113.0(2) . . ?
C2 C1 S1 126.99(18) . . ?
C3 C2 C1 117.7(2) . . ?
C3 C2 S2 113.9(2) . . ?
C1 C2 S2 128.20(18) . . ?
C4 C3 C2 122.0(3) . . ?
C3 C4 C5 120.0(3) . . ?
C4 C5 C6 119.7(3) . . ?
C5 C6 C1 120.5(3) . . ?
C12 C7 C8 120.1(3) . . ?
C12 C7 N1 119.3(3) . . ?
C8 C7 N1 120.6(2) . . ?
C7 C8 C9 119.2(3) . . ?
C7 C8 S2 120.9(2) . . ?
C9 C8 S2 119.7(3) . . ?
C10 C9 C8 119.9(4) . . ?
C11 C10 C9 120.5(4) . . ?
C10 C11 C12 119.9(4) . . ?
C11 C12 C7 120.3(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.428(2) . ?
S1 O1 1.4321(19) . ?
S1 N1 1.610(3) . ?
S1 C1 1.769(2) . ?
S2 C8 1.769(3) . ?
S2 C2 1.774(3) . ?
N1 C7 1.434(4) . ?
C1 C6 1.388(3) . ?
C1 C2 1.399(3) . ?
C2 C3 1.388(3) . ?
C3 C4 1.369(4) . ?
C4 C5 1.369(4) . ?
C5 C6 1.382(4) . ?
C7 C12 1.378(4) . ?
C7 C8 1.378(4) . ?
C8 C9 1.392(4) . ?
C9 C10 1.374(6) . ?
C10 C11 1.366(6) . ?
C11 C12 1.374(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652904
