5-Chloro-3-methyl-4-[3-(4-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-5-yl]-1-phenyl-1<i>H</i>-pyrazole: a chain of fused hydrogen-bonded rings
Insuasty, Braulio; Torres, Harlen; Cobo, Justo; Low, John N.; Glidewell, Christopher; Acta Crystallographica Section C 62 (2006) o30–o32; doi:10.1107/S0108270105038023

data_2014389
_publ_section_title
;5-Chloro-3-methyl-4-[3-(4-nitrophenyl)-4,5-dihydro-1<i>H</i>-pyrazol-5-yl]-1-phenyl-1<i>H</i>-pyrazole:
 a chain of fused hydrogen-bonded rings
;
_journal_coeditor_code           SK1888
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o30
_journal_page_last               o32
_journal_paper_doi               10.1107/S0108270105038023
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C19 H16 Cl N5 O2'
_chemical_formula_moiety         'C19 H16 Cl N5 O2'
_chemical_formula_sum            'C19 H16 Cl N5 O2'
_chemical_formula_weight         381.82
_chemical_name_systematic
;
5-Chloro-3-methyl-4-[3-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenyl-
1H-pyrazole
;
_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
_cell_angle_alpha                83.3210(17)
_cell_angle_beta                 78.9560(17)
_cell_angle_gamma                86.3960(18)
_cell_formula_units_Z            2
_cell_length_a                   5.5055(2)
_cell_length_b                   11.8317(3)
_cell_length_c                   13.5668(4)
_cell_measurement_reflns_used    3876
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.08
_cell_volume                     860.73(5)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997) and COLLECT'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO and COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'OSCAIL and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
'OSCAIL (McArdle, 2003) and SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR91 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19351
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         3.08
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.249
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.289
_refine_diff_density_min         -0.342
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3950
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0478P)^2^+0.3277P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.1022
_reflns_number_gt                3076
_reflns_number_total             3950
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1888.cif
_cod_data_source_block           I
_cod_database_code               2014389
_cod_database_fobs_code          2014389