1-{3-(4-Chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}ethanone
Narayana, B.; Salian, Vinutha V.; Sarojini, Balladka K.; Jasinski, Jerry P.; Acta Crystallographica Section E 70 (2014) o781–; doi:10.1107/S1600536814013348

data_2239697
_publ_section_title
;
 1-{3-(4-Chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}ethanone
;
_journal_coeditor_code           HB7234
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o781
_journal_paper_doi               10.1107/S1600536814013348
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C20 H21 Cl N2 O'
_chemical_formula_moiety         'C20 H21 Cl N2 O'
_chemical_formula_sum            'C20 H21 Cl N2 O'
_chemical_formula_weight         340.84
_chemical_name_systematic
;
1-{3-(4-Chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4,5-dihydro-1<i>H</i>-pyrazol-1-yl}ethanone
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                81.178(7)
_cell_angle_beta                 89.720(7)
_cell_angle_gamma                77.488(8)
_cell_formula_units_Z            2
_cell_length_a                   6.4836(6)
_cell_length_b                   9.6524(9)
_cell_length_c                   14.4390(10)
_cell_measurement_reflns_used    2061
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      71.28
_cell_measurement_theta_min      4.74
_cell_volume                     871.35(13)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis RED (Agilent, 2012)'
_computing_molecular_graphics    'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_publication_material  'OLEX2 (Dolomanov <i>et al.</i>, 2009)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus <i>et al.</i>, 2012)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.0416
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Agilent Eos Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5081
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.260
_diffrn_reflns_theta_min         4.751
_exptl_absorpt_coefficient_mu    1.997
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.55224
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO and CrysAlis RED; Agilent, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       irregular
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3287
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0486
_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^)+(0.0831P)^2^+0.1082P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1320
_refine_ls_wR_factor_ref         0.1415
_reflns_number_gt                2770
_reflns_number_total             3287
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7234sup1.cif
_cod_data_source_block           I
_cod_database_code               2239697
_cod_database_fobs_code          2239697