2-(4-Chlorophenyl)-5-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-<i>a</i>]pyrimidine-3,6-dicarbaldehyde: a chain of rings built from N—H···O and C—H···O hydrogen bonds
Trilleras, Jorge; Quiroga, Jairo; Low, John N.; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 64 (2008) o341–o343; doi:10.1107/S0108270108014509

data_2016650
_publ_section_title
;2-(4-Chlorophenyl)-5-(4-nitrophenyl)-4,7-dihydropyrazolo[1,5-<i>a</i>]pyrimidine-3,6-dicarbaldehyde:
 a chain of rings built from N---H&#x00B7;&#x00B7;&#x00B7;O and
 C---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonds
;
_journal_coeditor_code           SK3236
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o341
_journal_page_last               o343
_journal_paper_doi               10.1107/S0108270108014509
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C20 H13 Cl N4 O4'
_chemical_formula_moiety         'C20 H13 Cl N4 O4'
_chemical_formula_sum            'C20 H13 Cl N4 O4'
_chemical_formula_weight         408.79
_chemical_name_systematic
;
2-(4-Chlorophenyl)-5-(4-nitrophenyl)-4,7-
dihydropyrazolo[1,5-<i>a</i>]pyrimidine-3,6-dicarbaldehyde
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 118.594(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.943(5)
_cell_length_b                   13.445(2)
_cell_length_c                   12.336(5)
_cell_measurement_reflns_used    4002
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.80
_cell_volume                     3486.8(17)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>,  2000)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PRPKAPPA (Ferguson, 1999)
;
_computing_structure_refinement
;
OSCAIL (McArdle, 2003) and SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>,  2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0663
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40202
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.80
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.258
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1680
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.429
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0505
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0465P)^2^+9.8005P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1085
_refine_ls_wR_factor_ref         0.1387
_reflns_number_gt                2520
_reflns_number_total             4002
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3236.cif
_cod_data_source_block           I
_cod_original_cell_volume        3486.7(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2016650
_cod_database_fobs_code          2016650