2-(Isopropylidenehydrazono)-3-methyl-2,3-dihydroquinazolin-4(1<i>H</i>)-one
Kamali, Ahmad; Sheikhshoaie, Iran; Sharif, Mahboubeh A.; Khavasi, Hamid Reza; Acta Crystallographica Section E 63 (2007) o3612–o3612; doi:10.1107/S1600536807035714

data_2214512
_publ_section_title
;
 2-(Isopropylidenehydrazono)-3-methyl-2,3-dihydroquinazolin-4(1<i>H</i>)-one
;
_journal_coeditor_code           BI2203
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3612
_journal_page_last               o3612
_journal_paper_doi               10.1107/S1600536807035714
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H14 N4 O'
_chemical_formula_moiety         'C12 H14 N4 O'
_chemical_formula_sum            'C12 H14 N4 O'
_chemical_formula_weight         230.27
_chemical_name_systematic
;
2-(Isopropylidenehydrazono)-3-methyl-2,3-dihydroquinazoline-4(1H)-one
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 93.36(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.042(5)
_cell_length_b                   7.6443(19)
_cell_length_c                   18.228(5)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.24
_cell_volume                     2370.6(11)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        X-AREA
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Stoe IPDSII'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0261
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            5052
_diffrn_reflns_theta_full        26.74
_diffrn_reflns_theta_max         26.74
_diffrn_reflns_theta_min         2.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-SHAPE; Stoe & Cie, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.314
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0919P)^2^+1.3884P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.1782
_reflns_number_gt                1991
_reflns_number_total             2474
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bi2203.cif
_cod_data_source_block           I
_cod_original_cell_volume        2370.5(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214512
_cod_database_fobs_code          2214512