#------------------------------------------------------------------------------
#$Date: 2019-11-17 13:54:03 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230305 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/67/7056785.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_7056785
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 H19 N O5 S'
_chemical_formula_sum            'C15 H19 N O5 S'
_chemical_formula_weight         325.37
_space_group_crystal_system      tetragonal
_space_group_IT_number           79
_space_group_name_Hall           'I 4'
_space_group_name_H-M_alt        'I 4'
_symmetry_space_group_name_Hall  'I 4'
_symmetry_space_group_name_H-M   'I 4'
_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            8
_cell_length_a                   22.5029(5)
_cell_length_b                   22.5029(5)
_cell_length_c                   6.4423(2)
_cell_measurement_reflns_used    9893
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.15
_cell_measurement_theta_min      2.86
_cell_volume                     3262.26(14)
_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-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.735
_diffrn_measured_fraction_theta_max 0.854
_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  0.0391
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.735
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            27810
_diffrn_reflns_point_group_measured_fraction_full 0.729
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.372
_diffrn_reflns_theta_min         3.622
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.917
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs,(bruker,2016)
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_description       block
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         1.456
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details
;
 Flack x determined using 1988 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         5796
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0596
_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)+(0.0921P)²+0.2969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1567
_refine_ls_wR_factor_ref         0.1608
_reflns_Friedel_coverage         0.844
_reflns_Friedel_fraction_full    0.722
_reflns_Friedel_fraction_max     0.834
_reflns_number_gt                5115
_reflns_number_total             5796
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj02961f2.cif
_cod_data_source_block           BJ4_BOC_B_ACN
_cod_depositor_comments
'Adding full bibliography for 7056781--7056785.cif.'
_cod_original_cell_volume        3262.26(18)
_cod_database_code               7056785
_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   0.917
_shelx_estimated_absorpt_t_max   0.947
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'y, -x, z'
'-x, -y, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, -y+1/2, 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
S1 S 0.61610(4) 0.50332(4) 0.3548(2) 0.0476(3) Uani 1 1 d . .
O1 O 0.71121(17) 0.58815(14) 0.9420(4) 0.0477(8) Uani 1 1 d . .
O2 O 0.76774(9) 0.51247(8) 0.8409(3) 0.0195(3) Uani 1 1 d . .
H2 H 0.7809 0.5157 0.9624 0.029 Uiso 1 1 calc R U
O3 O 0.80747(10) 0.51130(9) 0.2213(3) 0.0244(4) Uani 1 1 d . .
O4 O 0.80382(8) 0.58050(8) 0.4786(3) 0.0178(3) Uani 1 1 d . .
O5 O 0.65612(13) 0.38908(13) 0.0546(3) 0.0373(6) Uani 1 1 d . .
H5 H 0.6514 0.3602 -0.0265 0.056 Uiso 1 1 calc R U
N1 N 0.72790(10) 0.51902(9) 0.4396(3) 0.0189(4) Uani 1 1 d . .
C1 C 0.69207(14) 0.47729(12) 0.3179(4) 0.0260(5) Uani 1 1 d . .
H1 H 0.7027 0.4820 0.1681 0.031 Uiso 1 1 calc R U
C2 C 0.69755(11) 0.55323(11) 0.5992(4) 0.0201(4) Uani 1 1 d . .
H2A H 0.6934 0.5953 0.5508 0.024 Uiso 1 1 calc R U
C3 C 0.63528(14) 0.52468(14) 0.6116(7) 0.0368(8) Uani 1 1 d . .
H3A H 0.6060 0.5535 0.6665 0.044 Uiso 1 1 calc R U
H3B H 0.6360 0.4896 0.7041 0.044 Uiso 1 1 calc R U
C4 C 0.72664(13) 0.55299(11) 0.8093(4) 0.0222(4) Uani 1 1 d . .
C5 C 0.78196(11) 0.53535(10) 0.3686(4) 0.0178(4) Uani 1 1 d . .
C6 C 0.86739(11) 0.59791(12) 0.4641(4) 0.0213(4) Uani 1 1 d . .
C7 C 0.88262(16) 0.61836(16) 0.2463(6) 0.0333(7) Uani 1 1 d . .
H7A H 0.8791 0.5848 0.1501 0.050 Uiso 1 1 calc R U
H7B H 0.9234 0.6336 0.2437 0.050 Uiso 1 1 calc R U
H7C H 0.8551 0.6499 0.2042 0.050 Uiso 1 1 calc R U
C8 C 0.90559(16) 0.54646(15) 0.5358(7) 0.0348(7) Uani 1 1 d . .
H8A H 0.8944 0.5353 0.6776 0.052 Uiso 1 1 calc R U
H8B H 0.9475 0.5583 0.5333 0.052 Uiso 1 1 calc R U
H8C H 0.8997 0.5125 0.4431 0.052 Uiso 1 1 calc R U
C9 C 0.87021(14) 0.64946(14) 0.6180(6) 0.0300(6) Uani 1 1 d . .
H9A H 0.8450 0.6820 0.5687 0.045 Uiso 1 1 calc R U
H9B H 0.9113 0.6634 0.6300 0.045 Uiso 1 1 calc R U
H9C H 0.8561 0.6360 0.7541 0.045 Uiso 1 1 calc R U
C10 C 0.69965(11) 0.41306(10) 0.3767(4) 0.0171(4) Uani 1 1 d . .
C11 C 0.68075(12) 0.36946(13) 0.2364(4) 0.0217(5) Uani 1 1 d . .
C12 C 0.68789(12) 0.30923(13) 0.2819(5) 0.0259(5) Uani 1 1 d . .
H12 H 0.6765 0.2800 0.1833 0.031 Uiso 1 1 calc R U
C13 C 0.71155(13) 0.29225(12) 0.4702(6) 0.0288(6) Uani 1 1 d . .
H13 H 0.7156 0.2512 0.5023 0.035 Uiso 1 1 calc R U
C14 C 0.72943(13) 0.33493(12) 0.6133(5) 0.0259(5) Uani 1 1 d . .
H14 H 0.7453 0.3231 0.7435 0.031 Uiso 1 1 calc R U
C15 C 0.72395(12) 0.39522(11) 0.5651(4) 0.0199(4) Uani 1 1 d . .
H15 H 0.7370 0.4243 0.6619 0.024 Uiso 1 1 calc R 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'
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
C3 S1 C1 88.88(14)
C4 O2 H2 109.5
C5 O4 C6 121.5(2)
C11 O5 H5 109.5
C5 N1 C2 121.2(2)
C5 N1 C1 119.3(2)
C2 N1 C1 117.3(2)
N1 C1 C10 114.8(2)
N1 C1 S1 103.9(2)
C10 C1 S1 112.49(19)
N1 C1 H1 108.5
C10 C1 H1 108.5
S1 C1 H1 108.5
N1 C2 C4 115.5(2)
N1 C2 C3 104.0(2)
C4 C2 C3 110.3(3)
N1 C2 H2A 108.9
C4 C2 H2A 108.9
C3 C2 H2A 108.9
C2 C3 S1 106.6(3)
C2 C3 H3A 110.4
S1 C3 H3A 110.4
C2 C3 H3B 110.4
S1 C3 H3B 110.4
H3A C3 H3B 108.6
O1 C4 O2 122.9(3)
O1 C4 C2 120.4(3)
O2 C4 C2 116.6(2)
O3 C5 O4 124.9(2)
O3 C5 N1 124.1(2)
O4 C5 N1 111.1(2)
O4 C6 C7 110.8(2)
O4 C6 C8 109.0(2)
C7 C6 C8 112.7(3)
O4 C6 C9 101.5(2)
C7 C6 C9 111.2(3)
C8 C6 C9 111.0(3)
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 118.7(2)
C15 C10 C1 122.8(2)
C11 C10 C1 118.4(2)
O5 C11 C12 122.6(2)
O5 C11 C10 116.7(3)
C12 C11 C10 120.6(3)
C13 C12 C11 119.9(2)
C13 C12 H12 120.1
C11 C12 H12 120.1
C12 C13 C14 120.2(3)
C12 C13 H13 119.9
C14 C13 H13 119.9
C13 C14 C15 119.8(3)
C13 C14 H14 120.1
C15 C14 H14 120.1
C10 C15 C14 120.6(2)
C10 C15 H15 119.7
C14 C15 H15 119.7
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
S1 C3 1.776(5)
S1 C1 1.823(3)
O1 C4 1.215(3)
O2 C4 1.315(3)
O2 H2 0.8400
O3 C5 1.234(3)
O4 C5 1.333(3)
O4 C6 1.486(3)
O5 C11 1.369(4)
O5 H5 0.8400
N1 C5 1.351(3)
N1 C2 1.455(4)
N1 C1 1.465(3)
C1 C10 1.504(4)
C1 H1 1.0000
C2 C4 1.504(4)
C2 C3 1.544(4)
C2 H2A 1.0000
C3 H3A 0.9900
C3 H3B 0.9900
C6 C7 1.516(4)
C6 C8 1.514(4)
C6 C9 1.527(4)
C7 H7A 0.9800
C7 H7B 0.9800
C7 H7C 0.9800
C8 H8A 0.9800
C8 H8B 0.9800
C8 H8C 0.9800
C9 H9A 0.9800
C9 H9B 0.9800
C9 H9C 0.9800
C10 C15 1.390(3)
C10 C11 1.400(3)
C11 C12 1.396(4)
C12 C13 1.379(5)
C12 H12 0.9500
C13 C14 1.391(4)
C13 H13 0.9500
C14 C15 1.397(4)
C14 H14 0.9500
C15 H15 0.9500
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 92.9(3)
C2 N1 C1 C10 -103.7(3)
C5 N1 C1 S1 -143.9(2)
C2 N1 C1 S1 19.5(3)
C3 S1 C1 N1 -34.38(19)
C3 S1 C1 C10 90.3(2)
C5 N1 C2 C4 -66.4(3)
C1 N1 C2 C4 130.6(2)
C5 N1 C2 C3 172.6(2)
C1 N1 C2 C3 9.6(3)
N1 C2 C3 S1 -35.6(3)
C4 C2 C3 S1 -159.96(19)
C1 S1 C3 C2 41.4(2)
N1 C2 C4 O1 166.8(3)
C3 C2 C4 O1 -75.6(4)
N1 C2 C4 O2 -14.7(3)
C3 C2 C4 O2 102.8(3)
C6 O4 C5 O3 -13.8(4)
C6 O4 C5 N1 166.1(2)
C2 N1 C5 O3 -173.3(2)
C1 N1 C5 O3 -10.6(4)
C2 N1 C5 O4 6.8(3)
C1 N1 C5 O4 169.5(2)
C5 O4 C6 C7 62.8(3)
C5 O4 C6 C8 -61.8(3)
C5 O4 C6 C9 -179.0(2)
N1 C1 C10 C15 18.1(4)
S1 C1 C10 C15 -100.4(3)
N1 C1 C10 C11 -162.7(2)
S1 C1 C10 C11 78.8(3)
C15 C10 C11 O5 178.8(3)
C1 C10 C11 O5 -0.4(4)
C15 C10 C11 C12 -2.0(4)
C1 C10 C11 C12 178.7(3)
O5 C11 C12 C13 -178.2(3)
C10 C11 C12 C13 2.7(4)
C11 C12 C13 C14 -1.3(4)
C12 C13 C14 C15 -0.7(5)
C11 C10 C15 C14 0.0(4)
C1 C10 C15 C14 179.3(3)
C13 C14 C15 C10 1.3(5)
