1-[5-(2-Chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethan-1-one
Adam, Farook; Ameram, Nadiah; Samshuddin, Seranthimata; Brighten Antony, Moonnanjilikkal; Ali Khan, Musthakeem; IUCrData 1 (2016) x152460–; doi:10.1107/S2414314615024608

data_1542465
_publ_section_title
;
 1-[5-(2-Chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethan-1-one
;
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x152460
_journal_paper_doi               10.1107/S2414314615024608
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C18 H17 Cl N2 O'
_chemical_formula_moiety         'C18 H17 Cl N2 O'
_chemical_formula_sum            'C18 H17 Cl N2 O'
_chemical_formula_weight         312.79
_chemical_name_systematic
1-[5-(2-Chlorophenyl)-3-(4-methylphenyl)-4,5-dihydro-1<i>H</i>-pyrazol-1-yl]ethan-1-one
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90.825(2)
_cell_angle_beta                 102.5614(19)
_cell_angle_gamma                95.142(2)
_cell_formula_units_Z            4
_cell_length_a                   11.0767(12)
_cell_length_b                   12.0670(13)
_cell_length_c                   12.1600(13)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.26
_cell_volume                     1579.1(3)
_computing_cell_refinement
;
SAINT (Bruker, 2009)
;
_computing_data_collection
;
APEX2 (Bruker, 2009)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2013 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5665
_diffrn_reflns_theta_full        25.097
_diffrn_reflns_theta_max         25.097
_diffrn_reflns_theta_min         1.695
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.856547
_exptl_absorpt_correction_T_min  0.710519
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.316
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.491
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.285
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.353
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5665
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0396
_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^)+(0.0832P)^2^+0.2751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                5334
_reflns_number_total             5665
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4006sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542465.cif.'
_cod_database_code               1542465
_cod_database_fobs_code          1542465
_shelx_estimated_absorpt_t_min   0.889
_shelx_estimated_absorpt_t_max   0.933
_shelx_hkl_checksum              109
_shelx_res_checksum              79748