(<i>S</i>)-4-(2-Chloropropan-2-yl)-1-(2,2,2-trichloroethyl)cyclohexene
Boualy, Brahim; Harrad, Mohamed Anoir; Firdoussi, Larbi El; Ali, Mustapha Ait; Rizzoli, Corrado; Acta Crystallographica Section E 67 (2011) o960–; doi:10.1107/S1600536811010257

data_2229575
_publ_section_title
;
 (<i>S</i>)-4-(2-Chloropropan-2-yl)-1-(2,2,2-trichloroethyl)cyclohexene
;
_journal_coeditor_code           BG2395
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o960
_journal_paper_doi               10.1107/S1600536811010257
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C11 H16 Cl4'
_chemical_formula_moiety         'C11 H16 Cl4'
_chemical_formula_sum            'C11 H16 Cl4'
_chemical_formula_weight         290.04
_chemical_name_systematic
;
(<i>S</i>)-4-(2-Chloropropan-2-yl)-1-(2,2,2-trichloroethyl)cyclohexene
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.251(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.6558(7)
_cell_length_b                   10.3017(6)
_cell_length_c                   6.3119(3)
_cell_measurement_reflns_used    48
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      31.42
_cell_measurement_theta_min      19.30
_cell_volume                     692.71(7)
_computing_cell_refinement       '<i>AED</i> (Belletti <i>et al.</i>, 1993)'
_computing_data_collection       '<i>AED</i> (Belletti <i>et al.</i>, 1993)'
_computing_data_reduction        '<i>AED</i> (Belletti <i>et al.</i>, 1993)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 1997) and <i>SCHAKAL97</i>
(Keller, 1997)
;
_computing_publication_material
;
<i>SHELXL97</i> (Sheldrick, 2008) and <i>PARST95</i> (Nardelli,
1995)
;
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SIR97</i> (Altomare <i>et al.</i>, 1999)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Siemens AED'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0384
_diffrn_reflns_av_sigmaI/netI    0.0170
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            2764
_diffrn_reflns_theta_full        67.98
_diffrn_reflns_theta_max         67.98
_diffrn_reflns_theta_min         4.15
_diffrn_standards_decay_%        0.02
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.495
_exptl_absorpt_correction_T_max  0.601
_exptl_absorpt_correction_T_min  0.456
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(<i>DIFABS</i>; Walker & Stuart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.224
_refine_ls_abs_structure_details 'Flack (1983); 1188 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2528
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0398
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0811P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                2206
_reflns_number_total             2528
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bg2395.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2229575
_cod_database_fobs_code          2229575