<i>N</i>-Propylimidazolidinetrione and <i>N</i>-methyl-<i>N</i>'-phenylethylimidazolidinetrione
Yoshihara, Ryouko; Hosomi, Hiroyuki; Aoyama, Hiromu; Ohba, Shigeru; Acta Crystallographica Section C 55 (1999) 594–596; doi:10.1107/S0108270198017600

data_2008339
_publ_section_title
;
 <i>N</i>-Propylimidazolidinetrione and
 <i>N</i>-methyl-<i>N</i>'-phenylethylimidazolidinetrione
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              594
_journal_page_last               596
_journal_paper_doi               10.1107/S0108270198017600
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C6 H8 N2 O3'
_chemical_formula_sum            'C6 H8 N2 O3'
_chemical_formula_weight         156.14
_chemical_name_common            N-propylimidazolidinetrion
_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'
_cell_angle_alpha                90
_cell_angle_beta                 99.86(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.503(4)
_cell_length_b                   4.975(2)
_cell_length_c                   13.304(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.6
_cell_volume                     750.1(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1998)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.063
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            2829
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         32.5
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.946
_exptl_absorpt_correction_type   \y-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             328
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.21
_refine_diff_density_min         -0.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.07
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     132
_refine_ls_number_reflns         2715
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.106
_refine_ls_R_factor_gt           0.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00226|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.087
_reflns_number_gt                1549
_reflns_number_total             2715
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            da1052.cif
_cod_data_source_block           I
_cod_original_cell_volume        750.2(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C6 H8 N2 O3 '
_cod_database_code               2008339
_cod_database_fobs_code          2008339