Crystal structure of 1'-(2-methylpropyl)-2,3-dihydrospiro[1-benzothiopyran-4,4'-imidazolidine]-2',5'-dione
Theodore, Cynthia E.; Naveen, S.; Benaka Prasad, S. B.; Madaiah, M.; Ananda Kumar, C. S.; Lokanath, N. K.; Acta Crystallographica Section E 70 (2014) o1043–o1044; doi:10.1107/S1600536814018030

data_2240724
_publ_section_title
;
 Crystal structure of
 1'-(2-methylpropyl)-2,3-dihydrospiro[1-benzothiopyran-4,4'-imidazolidine]-2',5'-dione
;
_journal_coeditor_code           XU5809
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1043
_journal_page_last               o1044
_journal_paper_doi               10.1107/S1600536814018030
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C15 H18 N2 O2 S'
_chemical_formula_moiety         'C15 H18 N2 O2 S'
_chemical_formula_sum            'C15 H18 N2 O2 S'
_chemical_formula_weight         290.38
_chemical_name_systematic
1'-(2-Methylpropyl)-2,3-dihydrospiro[1-benzothiopyran-4,4'-imidazolidine]-2',5'-dione
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 118.560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.279(3)
_cell_length_b                   9.939(3)
_cell_length_c                   13.264(3)
_cell_measurement_temperature    296
_cell_measurement_theta_max      64.19
_cell_volume                     1537.6(7)
_computing_cell_refinement       'SAINT (Bruker, 2013)'
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        'SAINT (Bruker, 2013)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5024
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        64.19
_diffrn_reflns_theta_max         64.19
_diffrn_reflns_theta_min         3.79
_exptl_absorpt_coefficient_mu    1.895
_exptl_absorpt_correction_T_max  0.753
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2013)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.433
_refine_diff_density_min         -0.473
_refine_ls_extinction_coef       0.0092(15)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2397
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0657
_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/[\s^2^(Fo^2^)+(0.1345P)^2^+0.3286P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1814
_refine_ls_wR_factor_ref         0.1953
_reflns_number_gt                1959
_reflns_number_total             2397
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5809sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2240724
_cod_database_fobs_code          2240724