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#$Date: 2019-11-17 13:54:03 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230305 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/67/7056784.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_7056784
loop_
_publ_author_name
'Jagtap, Rohidas M.'
'Thorat, Shridhar H.'
'Gonnade, Rajesh G.'
'Khan, Ayesha A.'
'Pardeshi, Satish K.'
_publ_section_title
;
 X-ray crystal structures and anti-breast cancer property of
 3-tert-butoxycarbonyl-2-arylthiazolidine-4-carboxylic acids
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1078
_journal_paper_doi               10.1039/C7NJ02961F
_journal_volume                  42
_journal_year                    2018
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C15 H17 Cl2 N O4 S'
_chemical_formula_sum            'C15 H17 Cl2 N O4 S'
_chemical_formula_weight         378.25
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-16 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4352(11)
_cell_length_b                   10.4526(12)
_cell_length_c                   18.336(2)
_cell_measurement_reflns_used    9121
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.61
_cell_measurement_theta_min      2.24
_cell_volume                     1808.3(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18873
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.986
_diffrn_reflns_theta_max         24.986
_diffrn_reflns_theta_min         2.221
_exptl_absorpt_coefficient_mu    0.491
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs,(bruker,2016)
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
;
 Flack x determined using 1233 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.032(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3186
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0372
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0480P)²+0.5592P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.732
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3072
_reflns_number_total             3186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj02961f2.cif
_cod_data_source_block           BJ_18_BOC_0m
_cod_depositor_comments
'Adding full bibliography for 7056781--7056785.cif.'
_cod_database_code               7056784
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.820
_shelx_estimated_absorpt_t_max   0.867
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cl1 Cl 1.04747(13) 1.08512(11) 0.85695(6) 0.0719(3) Uani 1 1 d . .
Cl2 Cl 0.77492(19) 0.70985(12) 1.00835(10) 0.1107(6) Uani 1 1 d . .
S1 S 0.96133(10) 1.05750(9) 1.04529(4) 0.0512(2) Uani 1 1 d . .
O1 O 0.9880(3) 1.3690(3) 0.9677(2) 0.0756(9) Uani 1 1 d . .
O2 O 0.8439(4) 1.3467(3) 0.87425(18) 0.0718(8) Uani 1 1 d . .
H2 H 0.7762 1.3013 0.8634 0.108 Uiso 1 1 calc R U
O3 O 0.6307(3) 1.1850(2) 0.85707(14) 0.0529(6) Uani 1 1 d . .
O4 O 0.6441(3) 0.9709(2) 0.87766(13) 0.0509(6) Uani 1 1 d . .
N1 N 0.7748(3) 1.1021(2) 0.94340(13) 0.0376(6) Uani 1 1 d . .
C1 C 0.8370(3) 0.9902(3) 0.97980(17) 0.0393(7) Uani 1 1 d . .
H1 H 0.7619 0.9459 1.0067 0.047 Uiso 1 1 calc R U
C2 C 0.7904(4) 1.2253(3) 0.98210(19) 0.0451(8) Uani 1 1 d . .
H2A H 0.6963 1.2643 0.9867 0.054 Uiso 1 1 calc R U
C3 C 0.8434(4) 1.1924(4) 1.0578(2) 0.0547(9) Uani 1 1 d . .
H3A H 0.7650 1.1697 1.0895 0.066 Uiso 1 1 calc R U
H3B H 0.8937 1.2643 1.0790 0.066 Uiso 1 1 calc R U
C4 C 0.8866(4) 1.3186(3) 0.9413(2) 0.0544(9) Uani 1 1 d . .
C5 C 0.6783(3) 1.0908(3) 0.88978(16) 0.0399(7) Uani 1 1 d . .
C6 C 0.5702(5) 0.9310(5) 0.8097(2) 0.0721(12) Uani 1 1 d . .
C7 C 0.5671(9) 0.7879(6) 0.8189(5) 0.134(3) Uani 1 1 d . .
H7A H 0.5305 0.7671 0.8663 0.200 Uiso 1 1 calc R U
H7B H 0.6614 0.7545 0.8141 0.200 Uiso 1 1 calc R U
H7C H 0.5074 0.7509 0.7821 0.200 Uiso 1 1 calc R U
C8 C 0.4227(5) 0.9854(6) 0.8085(3) 0.0895(16) Uani 1 1 d . .
H8A H 0.3704 0.9484 0.7688 0.134 Uiso 1 1 calc R U
H8B H 0.4274 1.0765 0.8022 0.134 Uiso 1 1 calc R U
H8C H 0.3759 0.9661 0.8537 0.134 Uiso 1 1 calc R U
C9 C 0.6589(6) 0.9732(7) 0.7451(3) 0.111(2) Uani 1 1 d . .
H9A H 0.7535 0.9407 0.7502 0.167 Uiso 1 1 calc R U
H9B H 0.6615 1.0650 0.7432 0.167 Uiso 1 1 calc R U
H9C H 0.6178 0.9407 0.7009 0.167 Uiso 1 1 calc R U
C10 C 0.9089(4) 0.8952(3) 0.93034(19) 0.0447(7) Uani 1 1 d . .
C11 C 0.8847(5) 0.7635(4) 0.9393(3) 0.0665(11) Uani 1 1 d . .
C12 C 0.9444(7) 0.6735(4) 0.8940(4) 0.0953(18) Uani 1 1 d . .
H12 H 0.9276 0.5870 0.9019 0.114 Uiso 1 1 calc R U
C13 C 1.0288(7) 0.7118(6) 0.8373(4) 0.0998(19) Uani 1 1 d . .
H13 H 1.0669 0.6510 0.8059 0.120 Uiso 1 1 calc R U
C14 C 1.0572(5) 0.8370(5) 0.8266(3) 0.0778(13) Uani 1 1 d . .
H14 H 1.1148 0.8626 0.7881 0.093 Uiso 1 1 calc R U
C15 C 0.9997(4) 0.9271(4) 0.8736(2) 0.0516(9) Uani 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'
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'
Cl Cl 0.1484 0.1585 '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
C3 S1 C1 89.34(16)
C4 O2 H2 109.5
C5 O4 C6 121.6(3)
C5 N1 C1 122.1(3)
C5 N1 C2 119.7(3)
C1 N1 C2 115.9(2)
N1 C1 C10 115.6(3)
N1 C1 S1 104.4(2)
C10 C1 S1 111.2(2)
N1 C1 H1 108.5
C10 C1 H1 108.5
S1 C1 H1 108.5
N1 C2 C3 106.0(3)
N1 C2 C4 112.4(3)
C3 C2 C4 113.4(3)
N1 C2 H2A 108.3
C3 C2 H2A 108.3
C4 C2 H2A 108.3
C2 C3 S1 105.2(2)
C2 C3 H3A 110.7
S1 C3 H3A 110.7
C2 C3 H3B 110.7
S1 C3 H3B 110.7
H3A C3 H3B 108.8
O1 C4 O2 121.4(4)
O1 C4 C2 124.0(4)
O2 C4 C2 114.5(3)
O3 C5 O4 126.0(3)
O3 C5 N1 122.0(3)
O4 C5 N1 112.0(3)
O4 C6 C8 109.9(4)
O4 C6 C7 101.2(4)
C8 C6 C7 111.1(5)
O4 C6 C9 108.3(4)
C8 C6 C9 113.0(5)
C7 C6 C9 112.8(6)
C6 C7 H7A 109.5
C6 C7 H7B 109.5
H7A C7 H7B 109.5
C6 C7 H7C 109.5
H7A C7 H7C 109.5
H7B C7 H7C 109.5
C6 C8 H8A 109.5
C6 C8 H8B 109.5
H8A C8 H8B 109.5
C6 C8 H8C 109.5
H8A C8 H8C 109.5
H8B C8 H8C 109.5
C6 C9 H9A 109.5
C6 C9 H9B 109.5
H9A C9 H9B 109.5
C6 C9 H9C 109.5
H9A C9 H9C 109.5
H9B C9 H9C 109.5
C15 C10 C11 115.0(4)
C15 C10 C1 124.8(3)
C11 C10 C1 120.2(3)
C12 C11 C10 122.2(5)
C12 C11 Cl2 117.8(4)
C10 C11 Cl2 120.0(3)
C13 C12 C11 119.8(5)
C13 C12 H12 120.1
C11 C12 H12 120.1
C14 C13 C12 120.6(5)
C14 C13 H13 119.7
C12 C13 H13 119.7
C13 C14 C15 119.4(5)
C13 C14 H14 120.3
C15 C14 H14 120.3
C10 C15 C14 122.9(4)
C10 C15 Cl1 121.3(3)
C14 C15 Cl1 115.8(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl1 C15 1.739(4)
Cl2 C11 1.730(5)
S1 C3 1.811(4)
S1 C1 1.820(3)
O1 C4 1.195(5)
O2 C4 1.327(5)
O2 H2 0.8200
O3 C5 1.237(4)
O4 C5 1.313(4)
O4 C6 1.488(4)
N1 C5 1.345(4)
N1 C1 1.469(4)
N1 C2 1.477(4)
C1 C10 1.507(5)
C1 H1 0.9800
C2 C3 1.515(5)
C2 C4 1.528(5)
C2 H2A 0.9800
C3 H3A 0.9700
C3 H3B 0.9700
C6 C8 1.504(7)
C6 C7 1.506(8)
C6 C9 1.516(8)
C7 H7A 0.9600
C7 H7B 0.9600
C7 H7C 0.9600
C8 H8A 0.9600
C8 H8B 0.9600
C8 H8C 0.9600
C9 H9A 0.9600
C9 H9B 0.9600
C9 H9C 0.9600
C10 C15 1.389(5)
C10 C11 1.405(5)
C11 C12 1.375(7)
C12 C13 1.369(9)
C12 H12 0.9300
C13 C14 1.350(8)
C13 H13 0.9300
C14 C15 1.386(6)
C14 H14 0.9300
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
C5 N1 C1 C10 56.4(4)
C2 N1 C1 C10 -141.0(3)
C5 N1 C1 S1 178.9(2)
C2 N1 C1 S1 -18.5(3)
C3 S1 C1 N1 33.8(2)
C3 S1 C1 C10 159.1(3)
C5 N1 C2 C3 151.9(3)
C1 N1 C2 C3 -11.2(4)
C5 N1 C2 C4 -83.7(4)
C1 N1 C2 C4 113.2(3)
N1 C2 C3 S1 35.9(3)
C4 C2 C3 S1 -87.8(3)
C1 S1 C3 C2 -41.1(3)
N1 C2 C4 O1 -125.5(4)
C3 C2 C4 O1 -5.4(5)
N1 C2 C4 O2 58.5(4)
C3 C2 C4 O2 178.6(3)
C6 O4 C5 O3 16.0(5)
C6 O4 C5 N1 -163.7(3)
C1 N1 C5 O3 -176.8(3)
C2 N1 C5 O3 21.2(4)
C1 N1 C5 O4 3.0(4)
C2 N1 C5 O4 -159.0(3)
C5 O4 C6 C8 -67.3(5)
C5 O4 C6 C7 175.3(5)
C5 O4 C6 C9 56.5(5)
N1 C1 C10 C15 44.1(5)
S1 C1 C10 C15 -74.7(4)
N1 C1 C10 C11 -135.0(4)
S1 C1 C10 C11 106.2(4)
C15 C10 C11 C12 -1.3(6)
C1 C10 C11 C12 177.9(4)
C15 C10 C11 Cl2 179.5(3)
C1 C10 C11 Cl2 -1.3(5)
C10 C11 C12 C13 -1.1(8)
Cl2 C11 C12 C13 178.1(5)
C11 C12 C13 C14 1.9(10)
C12 C13 C14 C15 -0.2(9)
C11 C10 C15 C14 3.1(6)
C1 C10 C15 C14 -176.1(4)
C11 C10 C15 Cl1 -177.3(3)
C1 C10 C15 Cl1 3.5(5)
C13 C14 C15 C10 -2.4(7)
C13 C14 C15 Cl1 178.0(5)
