(<i>R</i>)-2-Methyl-5-[(<i>R</i>)-2,4,4,4-tetrachlorobutan-2-yl]cyclohex-2-enone
Boualy, Brahim; Harrad, Mohamed Anouar; El Firdoussi, Larbi; Ali, Mustapha Ait; Stoeckli-Evans, Helen; Acta Crystallographica Section E 68 (2012) o2451–o2452; doi:10.1107/S1600536812031194

data_2235898
_publ_section_title
;
 (<i>R</i>)-2-Methyl-5-[(<i>R</i>)-2,4,4,4-tetrachlorobutan-2-yl]cyclohex-2-enone
;
_journal_coeditor_code           KP2431
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2451
_journal_page_last               o2452
_journal_paper_doi               10.1107/S1600536812031194
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H14 Cl4 O'
_chemical_formula_moiety         'C11 H14 Cl4 O'
_chemical_formula_sum            'C11 H14 Cl4 O'
_chemical_formula_weight         304.02
_chemical_name_systematic
;
(<i>R</i>)-2-Methyl-5-[(<i>R</i>)-2,4,4,4-tetrachlorobutan-2-yl]cyclohex-2-enone
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.4976(6)
_cell_length_b                   13.3343(16)
_cell_length_c                   15.7648(14)
_cell_measurement_reflns_used    6130
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.9
_cell_measurement_theta_min      2.5
_cell_volume                     1365.9(2)
_computing_cell_refinement       'CELL in IPDS-I (Stoe & Cie, 2004)'
_computing_data_collection       'EXPOSE in IPDS-I (Stoe & Cie, 2004)'
_computing_data_reduction        'INTEGRATE in IPDS-I (Stoe & Cie, 2004)'
_computing_molecular_graphics
'PLATON (Spek, 2009) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '1-circle gonimometer'
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       '\f rotation'
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0401
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9786
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.843
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULscanABS in PLATON; Spek, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.478
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.212
_refine_diff_density_min         -0.189
_refine_ls_abs_structure_details 'Flack (1983), 1005 Friedel pairs'
_refine_ls_abs_structure_Flack   0.00(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.866
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2431
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.866
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0285
_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^)+(0.0338P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0630
_reflns_number_gt                1662
_reflns_number_total             2431
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            kp2431.cif
_cod_data_source_block           I
_cod_database_code               2235898
_cod_database_fobs_code          2235898