7-(4-Methoxyphenyl)-5-methyl-9-phenyl-7<i>H</i>-pyrrolo[2',3':4,5]pyrimido[1,6-<i>d</i>]tetrazole
Jotani, Mukesh M.; Shah, Rina D.; Jasinski, Jerry P.; Acta Crystallographica Section E 66 (2010) o212–o213; doi:10.1107/S1600536809053653

data_2224628
_publ_section_title
7-(4-Methoxyphenyl)-5-methyl-9-phenyl-7<i>H</i>-pyrrolo[2',3':4,5]pyrimido[1,6-<i>d</i>]tetrazole
_journal_coeditor_code           GW2072
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o212
_journal_page_last               o213
_journal_paper_doi               10.1107/S1600536809053653
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H16 N6 O'
_chemical_formula_moiety         'C20 H16 N6 O'
_chemical_formula_sum            'C20 H16 N6 O'
_chemical_formula_weight         356.39
_chemical_name_systematic
;
7-(4-Methoxyphenyl)-5-methyl-9-phenyl-7<i>H</i>-
pyrrolo[2',3':4,5]pyrimido[1,6-<i>d</i>]tetrazole
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.217(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.738(2)
_cell_length_b                   7.032(3)
_cell_length_c                   19.4350(3)
_cell_measurement_reflns_used    5176
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.26
_cell_measurement_theta_min      2.17
_cell_volume                     1761.9(8)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2004)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'ORTEP32 and PLATON (Spek, 2009)'
_computing_publication_material  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR2004</i> (Burla <i>et al.</i>,  2003)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42323
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.293
_refine_diff_density_min         -0.202
_refine_ls_extinction_coef       0.0104(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL97</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5137
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0683
_refine_ls_R_factor_gt           0.0446
_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^)+(0.0656P)^2^+0.2469P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1165
_refine_ls_wR_factor_ref         0.1288
_reflns_number_gt                3694
_reflns_number_total             5137
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gw2072.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2224628
_cod_database_fobs_code          2224628