3-(4-Chlorophenyl)-2-(diisobutylamino)-4-oxo-5-phenyl-4,5-dihydro-3<i>H</i>-pyrrolo[3,2-<i>d</i>]pyrimidine-7-carbonitrile
Ping He; Ai-Huan Zheng; Chang-Quan Cai; Chuan-Lin Fang; Acta Crystallographica Section E 63 (2007) o3185–o3185; doi:10.1107/S1600536807028383

data_2214434
_publ_section_title
3-(4-Chlorophenyl)-2-(diisobutylamino)-4-oxo-5-phenyl-4,5-dihydro-3<i>H</i>-pyrrolo[3,2-<i>d</i>]pyrimidine-7-carbonitrile
_journal_coeditor_code           WN2151
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3185
_journal_page_last               o3185
_journal_paper_doi               10.1107/S1600536807028383
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C27 H28 Cl N5 O'
_chemical_formula_moiety         'C27 H28 Cl N5 O'
_chemical_formula_sum            'C27 H28 Cl N5 O'
_chemical_formula_weight         473.99
_chemical_name_systematic
;
3-(4-Chlorophenyl)-2-(diisobutylamino)-4-oxo-5-phenyl-4,5-dihydro-
3H-pyrrolo[3,2-d]pyrimidine-7-carbonitrile
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                103.8210(10)
_cell_angle_beta                 107.8280(10)
_cell_angle_gamma                106.6840(10)
_cell_formula_units_Z            2
_cell_length_a                   8.7272(6)
_cell_length_b                   12.7635(9)
_cell_length_c                   13.3411(9)
_cell_measurement_reflns_used    2745
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      23.57
_cell_measurement_theta_min      2.66
_cell_volume                     1265.14(15)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART 4K CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0455
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9851
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.180
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.9650
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.310
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     341
_refine_ls_number_reflns         4890
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0644
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0719P)^2^+0.5686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1695
_reflns_number_gt                3633
_reflns_number_total             4890
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn2151.cif
_cod_data_source_block           I
_cod_database_code               2214434
_cod_database_fobs_code          2214434