Crystal structure of 1'-ethyl-spiro[chroman-4,4'-imidazolidine]-2',5'-dione: a hydantoine derivative.
Benaka Prasad, S. B.; Naveen, S.; Madaiah, M.; Lokanath, N. K.; Warad, Ismail; Abdoh, Muneer; Acta crystallographica. Section E, Crystallographic communications 71 (2015) o705–6; doi:10.1107/S2056989015016175

data_2311301
_publ_section_title
;
 Crystal structure of
 1'-ethyl-spiro[chroman-4,4'-imidazolidine]-2',5'-dione: a hydantoine
 derivative.
;
_journal_coeditor_code           SU5194
_journal_issue                   'Pt 10'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              o705
_journal_page_last               6
_journal_paper_doi               10.1107/S2056989015016175
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C13 H14 N2 O3'
_chemical_formula_moiety         'C13 H14 N2 O3'
_chemical_formula_sum            'C13 H14 N2 O3'
_chemical_formula_weight         246.26
_chemical_name_systematic
;
1'-Ethylspiro[chroman-4,4'-imidazolidine]-2',5'-dione
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.736(8)
_cell_angle_beta                 98.695(8)
_cell_angle_gamma                105.345(8)
_cell_formula_units_Z            4
_cell_length_a                   10.2314(16)
_cell_length_b                   11.0693(18)
_cell_length_c                   11.3254(19)
_cell_measurement_reflns_used    3990
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      64.62
_cell_measurement_theta_min      3.96
_cell_volume                     1219.4(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 18.4
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker X8 Proteum'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Helios multilayer optics'
_diffrn_radiation_source         'Bruker MicroStar microfocus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0899
_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       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            14480
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        64.62
_diffrn_reflns_theta_max         64.62
_diffrn_reflns_theta_min         3.96
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_T_max  0.8501
_exptl_absorpt_correction_T_min  0.8376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       rectangle
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.386
_refine_ls_extinction_coef       0.025(2)
_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   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0643
_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^)+(0.1316P)^2^+0.1551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1853
_reflns_number_gt                3195
_reflns_number_total             3990
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5194sup1.cif
_cod_data_source_block           I
_cod_database_code               2311301