Crystal structure of N′-(4-methoxybenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide, C18H16N4O2
Karrouchi, Khalid; Radi, Smaail; Ansar, M'hammed; Taoufik, Jamal; Ghabbour, Hazem A.; Mabkhot, Yahia N.; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 835–837; doi:10.1515/ncrs-2015-0286

data_8107022
_publ_section_title
;
 Crystal structure of
 N&#x2032;-(4-methoxybenzylidene)-5-phenyl-1H-pyrazole-3-carbohydrazide,
 C18H16N4O2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              835
_journal_page_last               837
_journal_paper_doi               10.1515/ncrs-2015-0286
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C18 H16 N4 O2'
_chemical_formula_weight         320.35
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                78.581(2)
_cell_angle_beta                 78.5420(10)
_cell_angle_gamma                83.725(2)
_cell_formula_units_Z            4
_cell_length_a                   10.9734(4)
_cell_length_b                   11.8835(5)
_cell_length_c                   13.0996(5)
_cell_measurement_reflns_used    9905
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      2.26
_cell_volume                     1636.68(11)
_computing_cell_refinement       'Bruker SAINT [8]'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT [8]'
_computing_molecular_graphics    'Bruker SHELXTL [8]'
_computing_publication_material  'Bruker SHELXTL [8]'
_computing_structure_refinement  'SHELXL-2014 [7]'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II D8 venture'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus micro tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            40044
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.874
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS_Bruker_2014
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.300
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.347
_exptl_crystal_size_min          0.178
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     451
_refine_ls_number_reflns         5750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0587
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0614P)^2^+0.7907P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                4675
_reflns_number_total             5750
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0286_suppl.cif
_cod_data_source_block           a_a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8107022