1-[(7<i>E</i>)-7-(2-Chlorobenzylidene)-3-(2-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2<i>H</i>-indazol-2-yl]ethanone
Adam, Farook; Ameram, Nadiah; Samshuddin, Seranthimata; Akhilesh Bairy, Kurady; Shivashankarappa Sunil, Madhugiri; IUCrData 1 (2016) x160474–; doi:10.1107/S2414314616004740

data_1542935
_publ_section_title
;
 1-[(7<i>E</i>)-7-(2-Chlorobenzylidene)-3-(2-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2<i>H</i>-indazol-2-yl]ethanone
;
_journal_coeditor_code           HB4029
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160474
_journal_paper_doi               10.1107/S2414314616004740
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C22 H20 Cl2 N2 O'
_chemical_formula_moiety         'C22 H20 Cl2 N2 O'
_chemical_formula_sum            'C22 H20 Cl2 N2 O'
_chemical_formula_weight         399.30
_chemical_name_systematic
1-[(7<i>E</i>)-7-(2-Chlorobenzylidene)-3-(2-chlorophenyl)-3,3a,4,5,6,7-hexahydro-2<i>H</i>-indazol-2-yl]ethanone
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.9334(17)
_cell_length_b                   10.2009(8)
_cell_length_c                   9.0493(7)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.10
_cell_measurement_theta_min      2.22
_cell_volume                     1932.4(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
;
SHELXTL (Sheldrick 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            38855
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.485
_diffrn_reflns_theta_min         1.946
_exptl_absorpt_coefficient_mu    0.350
_exptl_absorpt_correction_T_max  0.8553
_exptl_absorpt_correction_T_min  0.6528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       plate
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.643
_exptl_crystal_size_mid          0.248
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.156
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 1138 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.05(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3549
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0448P)^2^+0.3258P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0862
_refine_ls_wR_factor_ref         0.0939
_reflns_number_gt                2966
_reflns_number_total             3549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4029sup1.cif
_cod_data_source_block           I
_cod_database_code               1542935
_cod_database_fobs_code          1542935
_shelx_estimated_absorpt_t_min   0.806
_shelx_estimated_absorpt_t_max   0.969
_shelx_hkl_checksum              69381
_shelx_res_checksum              13160