Crystal structure of 1-ethylspiro[imidazolidine-4,1'-indane]-2,5-dione
Hussein, Wahraan Mohammed; Theodore, Cynthia E.; Benaka Prasad, S. B.; Madaiah, M.; Naveen, S.; Lokanath, N. K.; Acta Crystallographica Section E 70 (2014) o954–; doi:10.1107/S1600536814017097

data_2240722
_publ_section_title
;
 Crystal structure of 1-ethylspiro[imidazolidine-4,1'-indane]-2,5-dione
;
_journal_coeditor_code           TK5331
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o954
_journal_paper_doi               10.1107/S1600536814017097
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C13 H14 N2 O2'
_chemical_formula_moiety         'C13 H14 N2 O2'
_chemical_formula_sum            'C13 H14 N2 O2'
_chemical_formula_weight         230.26
_chemical_name_systematic
;
1-Ethylspiro[imidazolidine-4,1'-indane]-2,5-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 112.865(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7183(10)
_cell_length_b                   6.2040(5)
_cell_length_c                   15.1944(11)
_cell_measurement_temperature    296
_cell_measurement_theta_max      64.52
_cell_volume                     1191.56(16)
_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 10.7
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -3
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6730
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        64.52
_diffrn_reflns_theta_max         64.52
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.214
_refine_ls_extinction_coef       0.0109(13)
_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   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1953
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0420
_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/[\s^2^(Fo^2^)+(0.0649P)^2^+0.2770P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                1742
_reflns_number_total             1953
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk5331sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240722
_cod_database_fobs_code          2240722