1-Methyl-7-(4-nitrophenyl)-3-phenylpyrazolo[3,4-<i>b</i>]pyrrolo[3,4-<i>d</i>]pyridine-6,8(3<i>H</i>,7<i>H</i>)-dione
Sabino, Jose R.; Oliveira, Cecília M. A.; Fraga, Carlos A. M.; Barreiro, Eliezer J.; Oliveira, Valéria de; Menegatti, Ricardo; Acta Crystallographica Section E 64 (2008) o2356–; doi:10.1107/S1600536808037240

data_2220361
_publ_section_title
1-Methyl-7-(4-nitrophenyl)-3-phenylpyrazolo[3,4-<i>b</i>]pyrrolo[3,4-<i>d</i>]pyridine-6,8(3<i>H</i>,7<i>H</i>)-dione
_journal_coeditor_code           TK2318
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2356
_journal_paper_doi               10.1107/S1600536808037240
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C21 H13 N5 O4'
_chemical_formula_moiety         'C21 H13 N5 O4'
_chemical_formula_sum            'C21 H13 N5 O4'
_chemical_formula_weight         399.36
_chemical_name_systematic
;
1-Methyl-7-(4-nitrophenyl)-3-phenylpyrazolo[3,4-<i>b</i>]pyrrolo[3,4-
<i>d</i>]pyridine-6,8(3<i>H</i>,7<i>H</i>)-dione
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 119.451(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.677(2)
_cell_length_b                   12.141(3)
_cell_length_c                   17.438(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      40.8
_cell_measurement_theta_min      14.8
_cell_volume                     1784.0(8)
_computing_cell_refinement       'CAD-4-PC (Enraf--Nonius, 1993)'
_computing_data_collection       'CAD-4-PC (Enraf--Nonius, 1993)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       'Non-profiled \w/2\w'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            3813
_diffrn_reflns_theta_full        67.9
_diffrn_reflns_theta_max         67.9
_diffrn_reflns_theta_min         4.66
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       0.0114(15)
_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   1.07
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     273
_refine_ls_number_reflns         3259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.07
_refine_ls_R_factor_gt           0.049
_refine_ls_shift/su_max_lt       0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.152P)^2^+0.0892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.198
_reflns_number_gt                2578
_reflns_number_total             3259
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            tk2318.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220361
_cod_database_fobs_code          2220361