#------------------------------------------------------------------------------
#$Date: 2016-03-26 23:02:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180527 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/96/7219628.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_7219628
loop_
_publ_author_name
'Song, Zhong-Cheng'
'Ma, Gao-Yuan'
'Zhu, Hai-Liang'
_publ_section_title
;
 Synthesis, Characterization and Antibacterial Activities of
 N-tert-Butoxycarbonyl-Thiazolidine Carboxylic Acid
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C4RA15284K
_journal_year                    2015
_chemical_absolute_configuration 2R,4R
_chemical_formula_sum            'C15 H18 Br N O4 S'
_chemical_formula_weight         388.27
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2008-09-25 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 103.81(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.485(2)
_cell_length_b                   6.6020(13)
_cell_length_c                   12.803(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      9
_cell_volume                     860.6(3)
_computing_cell_refinement       'CAD4 software'
_computing_data_collection       'CAD4 software (Enraf-Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'PROG (ref, date)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius cad4'
_diffrn_measurement_method       ω/2θ
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1687
_diffrn_reflns_theta_full        25.16
_diffrn_reflns_theta_max         25.16
_diffrn_reflns_theta_min         1.64
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  2h
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.525
_exptl_absorpt_correction_T_max  0.7863
_exptl_absorpt_correction_T_min  0.6321
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Corlorless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.087
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.901
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         1687
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.0732
_refine_ls_R_factor_gt           0.0531
_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)+(0.0700P)²+1.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1351
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                1281
_reflns_number_total             1687
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra15284k2.cif
_cod_data_source_block           s_22
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21
_cod_database_code               7219628
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, 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
Br Br 0.91931(8) 0.89163(14) 0.76918(8) 0.0595(3) Uani 1 1 d .
S S 1.0351(2) 0.3542(6) 0.91245(18) 0.0639(10) Uani 1 1 d .
N N 1.2286(5) 0.4003(17) 0.8194(4) 0.0407(15) Uani 1 1 d .
O1 O 1.4228(4) 0.393(2) 0.7744(4) 0.0516(13) Uani 1 1 d .
C1 C 1.5557(9) 0.6832(18) 0.7473(10) 0.068(3) Uani 1 1 d .
H1A H 1.4824 0.7687 0.7161 0.101 Uiso 1 1 calc R
H1B H 1.6297 0.7203 0.7195 0.101 Uiso 1 1 calc R
H1C H 1.5777 0.6993 0.8240 0.101 Uiso 1 1 calc R
O2 O 1.2706(5) 0.6350(10) 0.6998(5) 0.0467(14) Uani 1 1 d .
C2 C 1.4756(10) 0.448(3) 0.6021(8) 0.093(6) Uani 1 1 d .
H2A H 1.4539 0.3089 0.5836 0.140 Uiso 1 1 calc R
H2B H 1.5445 0.4906 0.5693 0.140 Uiso 1 1 calc R
H2C H 1.3995 0.5309 0.5766 0.140 Uiso 1 1 calc R
C3 C 1.6357(9) 0.3326(17) 0.7705(9) 0.064(3) Uani 1 1 d .
H3A H 1.6144 0.1940 0.7511 0.095 Uiso 1 1 calc R
H3B H 1.6546 0.3464 0.8473 0.095 Uiso 1 1 calc R
H3C H 1.7111 0.3723 0.7452 0.095 Uiso 1 1 calc R
O3 O 1.2511(6) 0.0146(12) 0.7647(5) 0.0563(17) Uani 1 1 d U
H3D H 1.2571 -0.1074 0.7546 0.084 Uiso 1 1 calc R
C4 C 1.5202(9) 0.4668(16) 0.7196(7) 0.055(3) Uani 1 1 d .
O4 O 1.3117(8) -0.085(2) 0.9307(6) 0.089(2) Uani 1 1 d U
C5 C 1.3072(8) 0.4990(16) 0.7607(7) 0.046(2) Uani 1 1 d .
C6 C 1.2819(8) 0.0516(15) 0.8679(7) 0.044(2) Uani 1 1 d U
C7 C 1.2758(8) 0.2601(15) 0.9049(7) 0.045(2) Uani 1 1 d .
H7A H 1.3666 0.2999 0.9375 0.054 Uiso 1 1 calc R
C8 C 1.1991(9) 0.3015(19) 0.9889(7) 0.066(3) Uani 1 1 d .
H8A H 1.2352 0.4168 1.0331 0.079 Uiso 1 1 calc R
H8B H 1.2002 0.1845 1.0349 0.079 Uiso 1 1 calc R
C9 C 1.1017(7) 0.5086(14) 0.8184(6) 0.0392(19) Uani 1 1 d .
H9A H 1.1173 0.6486 0.8437 0.047 Uiso 1 1 calc R
C10 C 1.0052(8) 0.4988(16) 0.7111(7) 0.046(2) Uani 1 1 d U
C11 C 0.9976(8) 0.3382(14) 0.6428(7) 0.051(2) Uani 1 1 d U
H11A H 1.0543 0.2297 0.6645 0.062 Uiso 1 1 calc R
C12 C 0.9075(10) 0.3270(18) 0.5397(8) 0.063(3) Uani 1 1 d U
H12A H 0.9046 0.2154 0.4949 0.075 Uiso 1 1 calc R
C13 C 0.8222(10) 0.497(2) 0.5093(8) 0.066(3) Uani 1 1 d U
H13A H 0.7633 0.4985 0.4423 0.080 Uiso 1 1 calc R
C14 C 0.8259(9) 0.6644(19) 0.5801(8) 0.059(2) Uani 1 1 d U
H14A H 0.7696 0.7740 0.5606 0.071 Uiso 1 1 calc R
C15 C 0.9166(8) 0.6597(16) 0.6799(7) 0.046(2) Uani 1 1 d U
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
C8 S C9 90.0(4)
C5 N C7 124.9(6)
C5 N C9 114.0(9)
C7 N C9 117.2(6)
C5 O1 C4 117.8(10)
C4 C1 H1A 109.5
C4 C1 H1B 109.5
H1A C1 H1B 109.5
C4 C1 H1C 109.5
H1A C1 H1C 109.5
H1B C1 H1C 109.5
C4 C2 H2A 109.5
C4 C2 H2B 109.5
H2A C2 H2B 109.5
C4 C2 H2C 109.5
H2A C2 H2C 109.5
H2B C2 H2C 109.5
C4 C3 H3A 109.5
C4 C3 H3B 109.5
H3A C3 H3B 109.5
C4 C3 H3C 109.5
H3A C3 H3C 109.5
H3B C3 H3C 109.5
C6 O3 H3D 109.5
O1 C4 C2 112.1(8)
O1 C4 C1 111.7(10)
C2 C4 C1 108.9(11)
O1 C4 C3 100.2(8)
C2 C4 C3 114.5(10)
C1 C4 C3 109.1(8)
O2 C5 O1 127.2(9)
O2 C5 N 124.2(8)
O1 C5 N 108.0(9)
O4 C6 O3 120.0(10)
O4 C6 C7 121.0(9)
O3 C6 C7 119.0(8)
N C7 C6 113.3(8)
N C7 C8 106.4(7)
C6 C7 C8 118.2(8)
N C7 H7A 106.0
C6 C7 H7A 106.0
C8 C7 H7A 106.0
C7 C8 S 104.4(6)
C7 C8 H8A 110.9
S C8 H8A 110.9
C7 C8 H8B 110.9
S C8 H8B 110.9
H8A C8 H8B 108.9
C10 C9 N 112.8(6)
C10 C9 S 107.3(6)
N C9 S 101.8(6)
C10 C9 H9A 111.5
N C9 H9A 111.5
S C9 H9A 111.5
C11 C10 C15 118.2(8)
C11 C10 C9 122.9(9)
C15 C10 C9 118.9(8)
C10 C11 C12 123.8(9)
C10 C11 H11A 118.1
C12 C11 H11A 118.1
C11 C12 C13 116.3(9)
C11 C12 H12A 121.9
C13 C12 H12A 121.9
C14 C13 C12 121.0(9)
C14 C13 H13A 119.5
C12 C13 H13A 119.5
C15 C14 C13 118.3(10)
C15 C14 H14A 120.9
C13 C14 H14A 120.9
C14 C15 C10 122.4(10)
C14 C15 Br 116.0(8)
C10 C15 Br 121.6(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Br C15 1.907(10)
S C8 1.797(9)
S C9 1.837(9)
N C5 1.401(12)
N C7 1.429(12)
N C9 1.508(9)
O1 C5 1.374(11)
O1 C4 1.454(11)
C1 C4 1.497(16)
C1 H1A 0.9600
C1 H1B 0.9600
C1 H1C 0.9600
O2 C5 1.191(11)
C2 C4 1.471(13)
C2 H2A 0.9600
C2 H2B 0.9600
C2 H2C 0.9600
C3 C4 1.517(14)
C3 H3A 0.9600
C3 H3B 0.9600
C3 H3C 0.9600
O3 C6 1.306(10)
O3 H3D 0.8200
O4 C6 1.198(14)
C6 C7 1.462(14)
C7 C8 1.513(12)
C7 H7A 0.9800
C8 H8A 0.9700
C8 H8B 0.9700
C9 C10 1.501(11)
C9 H9A 0.9800
C10 C11 1.365(12)
C10 C15 1.404(13)
C11 C12 1.429(12)
C11 H11A 0.9300
C12 C13 1.431(16)
C12 H12A 0.9300
C13 C14 1.423(16)
C13 H13A 0.9300
C14 C15 1.399(13)
C14 H14A 0.9300
