Ethyl 3-(4-chlorophenyl)-2-(dipentylamino)-4-oxo-5-phenyl-4,5-dihydro-3<i>H</i>-pyrrolo[3,2-<i>d</i>]pyrimidine-7-carboxylate
He, Ping; Wan, Qin-Qin; Liao, Quan-Lei; Acta Crystallographica Section E 68 (2012) o1990–o1991; doi:10.1107/S1600536812024609

data_2235622
_publ_section_title
;
 Ethyl
 3-(4-chlorophenyl)-2-(dipentylamino)-4-oxo-5-phenyl-4,5-dihydro-3<i>H</i>-pyrrolo[3,2-<i>d</i>]pyrimidine-7-carboxylate
;
_journal_coeditor_code           SU2435
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1990
_journal_page_last               o1991
_journal_paper_doi               10.1107/S1600536812024609
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C31 H37 Cl N4 O3'
_chemical_formula_moiety         'C31 H37 Cl N4 O3'
_chemical_formula_sum            'C31 H37 Cl N4 O3'
_chemical_formula_weight         549.10
_chemical_name_systematic
;
Ethyl 3-(4-chlorophenyl)-2-(dipentylamino)-4-oxo-5-phenyl-4,5-dihydro-
3<i>H</i>-pyrrolo[3,2-<i>d</i>]pyrimidine-7-carboxylate
;
_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                72.110(5)
_cell_angle_beta                 82.697(6)
_cell_angle_gamma                70.184(5)
_cell_formula_units_Z            2
_cell_length_a                   9.661(3)
_cell_length_b                   12.422(4)
_cell_length_c                   14.007(4)
_cell_measurement_reflns_used    3181
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.35
_cell_measurement_theta_min      2.40
_cell_volume                     1504.5(8)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0458
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9954
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.53
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.164
_exptl_absorpt_correction_T_max  0.9838
_exptl_absorpt_correction_T_min  0.9425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.264
_refine_ls_extinction_coef       0.029(4)
_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   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         5241
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1048P)^2^+0.1603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1822
_reflns_number_gt                3801
_reflns_number_total             5241
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2435.cif
_cod_data_source_block           I
_cod_original_cell_volume        1504.4(8)
_cod_database_code               2235622
_cod_database_fobs_code          2235622