Crystal structure of 4-[(E)-(2-chloro-6-fluorobenzylidene)amino]-1,2-dihydro-2,3-dimethyl-1-phenylpyrazol-5-one, C18H15ClFN3O
Aljohar, Haya I.; Ghabbour, Hazem A.; Al-Tamimi, Abdul-Malek S.; AlRabiah, Haitham; El-Emam, Ali A.; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 777–780; doi:10.1515/ncrs-2015-0265

data_8107003
_publ_section_title
;
 Crystal structure of
 4-[(E)-(2-chloro-6-fluorobenzylidene)amino]-1,2-dihydro-2,3-dimethyl-1-phenylpyrazol-5-one,
 C18H15ClFN3O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              777
_journal_page_last               780
_journal_paper_doi               10.1515/ncrs-2015-0265
_journal_volume                  231
_journal_year                    2016
_chemical_formula_sum            'C18 H15 Cl F N3 O'
_chemical_formula_weight         343.78
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 91.718(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.5459(3)
_cell_length_b                   25.4267(9)
_cell_length_c                   17.0478(6)
_cell_measurement_reflns_used    2591
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      42.57
_cell_measurement_theta_min      3.12
_cell_volume                     3269.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.1090
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21227
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        62.487
_diffrn_reflns_theta_max         62.487
_diffrn_reflns_theta_min         3.122
_exptl_absorpt_coefficient_mu    2.248
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS_Bruker_2014
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             1424
_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.322
_exptl_crystal_size_min          0.212
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       0.00026(4)
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         5127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.1696
_refine_ls_R_factor_gt           0.0669
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1263
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2077
_reflns_number_total             5127
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2015-0265_suppl.cif
_cod_data_source_block           a_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               8107003
_shelx_res_checksum              69539
_shelx_hkl_checksum              69830