1-Benzyl-6-phenylimino-5-(pyrrol-2-ylidene)hexahydropyrimidine-2,4-dione
Rafael Tamazyan; Armen Ayvazyan; Vahan Martirosyan; Kristine Avagyan; Ashot Martirosyan; Acta Crystallographica Section E 64 (2008) o483–o483; doi:10.1107/S1600536808001384

data_2217626
_publ_section_title
;
 1-Benzyl-6-phenylimino-5-(pyrrol-2-ylidene)hexahydropyrimidine-2,4-dione
;
_journal_coeditor_code           PV2060
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o483
_journal_page_last               o483
_journal_paper_doi               10.1107/S1600536808001384
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C21 H20 N4 O2'
_chemical_formula_moiety         'C21 H20 N4 O2'
_chemical_formula_sum            'C21 H20 N4 O2'
_chemical_formula_weight         360.41
_chemical_name_systematic
;
1-Benzyl-6-phenylimino-5-(pyrrol-2-ylidene)hexahydropyrimidine-2,4-dione
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                102.64(3)
_cell_angle_beta                 93.32(3)
_cell_angle_gamma                102.45(3)
_cell_formula_units_Z            2
_cell_length_a                   5.7844(12)
_cell_length_b                   10.378(2)
_cell_length_c                   15.595(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      13
_cell_volume                     886.6(3)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius 1988)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius 1988)'
_computing_data_reduction        'HELENA  (Spek, 1997)'
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008) and ORTEPII (Johnson, 1976)
;
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0652
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            5619
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.264
_refine_ls_extinction_coef       0.0124(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   1.042
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0649
_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^)+(0.0198P)^2^+0.561P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1046
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                2944
_reflns_number_total             5144
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2060.cif
_cod_data_source_block           I
_cod_database_code               2217626
_cod_database_fobs_code          2217626