Racemic 2-isopropyl-3-(2-nitrobenzyl)-1,3-thiazolidin-4-one crystallizes in the space group <i>P</i>2~1~2~1~2~1~ with <i>Z</i>' = 2: two different interpenetrating three-dimensional frameworks formed by C—H···O hydrogen bonds
Cunico, Wilson; Gomes, Claudia R. B.; Wardell, Solange M. S. V.; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 63 (2007) o411–o414; doi:10.1107/S0108270107022913

data_2016067
_publ_section_title
;
 Racemic 2-isopropyl-3-(2-nitrobenzyl)-1,3-thiazolidin-4-one
 crystallizes in the space group <i>P</i>2~1~2~1~2~1~ with <i>Z</i>' =
 2: two different interpenetrating three-dimensional frameworks formed
 by C---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonds
;
_journal_coeditor_code           SK3126
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o411
_journal_page_last               o414
_journal_paper_doi               10.1107/S0108270107022913
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H16 N2 O3 S'
_chemical_formula_moiety         'C13 H16 N2 O3 S'
_chemical_formula_sum            'C13 H16 N2 O3 S'
_chemical_formula_weight         280.34
_chemical_name_systematic
;
rac-2-isopropyl-3-(2-nitrobenzyl)-1,3-thiazolidin-4-one
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.7604(4)
_cell_length_b                   14.9847(7)
_cell_length_c                   15.1844(8)
_cell_measurement_reflns_used    6032
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      1.91
_cell_volume                     2675.9(2)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Hooft, 1999)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker--Nonius KappaCCD'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_sigmaI/netI    0.0708
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21265
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.266
_refine_ls_abs_structure_details 'Flack (1983), 2596 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.02(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.985
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         6032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.985
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0464
_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/[\s^2^(Fo^2^)+(0.0285P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                4005
_reflns_number_total             6032
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3126.cif
_cod_data_source_block           I
_cod_database_code               2016067
_cod_database_fobs_code          2016067