[3-(4-Chlorophenyl)-5-hydroxy-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl](3-pyridyl)methanone
Fun, Hoong-Kun; Jebas, Samuel Robinson; Rao, Jyothi N.; Kalluraya, B.; Acta Crystallographica Section E 64 (2008) o2363–o2364; doi:10.1107/S1600536808037161

data_2220298
_publ_section_title
'[3-(4-Chlorophenyl)-5-hydroxy-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl](3-pyridyl)methanone'
_journal_coeditor_code           NG2515
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2363
_journal_page_last               o2364
_journal_paper_doi               10.1107/S1600536808037161
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C21 H16 Cl N3 O2'
_chemical_formula_moiety         'C21 H16 Cl N3 O2'
_chemical_formula_sum            'C21 H16 Cl N3 O2'
_chemical_formula_weight         377.82
_chemical_name_systematic
;
[3-(4-Chlorophenyl)-5-hydroxy-5-phenyl-4,5-dihydro-1<i>H</i>-pyrazol-1-yl](3-
pyridyl)methanone
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.4240(10)
_cell_angle_beta                 94.9600(10)
_cell_angle_gamma                96.0810(10)
_cell_formula_units_Z            2
_cell_length_a                   7.59160(10)
_cell_length_b                   9.76440(10)
_cell_length_c                   12.5474(2)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      37.48
_cell_measurement_theta_min      3.08
_cell_volume                     889.55(2)
_computing_cell_refinement       'APEX2 (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20326
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.237
_exptl_absorpt_correction_T_max  0.9566
_exptl_absorpt_correction_T_min  0.8962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.543
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         6385
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max_lt       0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0577P)^2^+0.2362P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                5630
_reflns_number_total             6385
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2515.cif
_cod_data_source_block           I
_cod_database_code               2220298
_cod_database_fobs_code          2220298