3-Bromo-5-<i>tert</i>-butyl-2-(4-isopropylphenyl)-2-methoxycyclohexan-1-one oxime
M. Periasamy; L. Anjana; S. Athimoolam; A. Ponnusamy; S. Natarajan; Acta Crystallographica Section E 62 (2006) o4899–o4901; doi:10.1107/S1600536806041067

data_2211147
_publ_section_title
;
 3-Bromo-5-<i>tert</i>-butyl-2-(4-isopropylphenyl)-2-methoxycyclohexan-1-one
 oxime
;
_journal_coeditor_code           OB2076
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4899
_journal_page_last               o4901
_journal_paper_doi               10.1107/S1600536806041067
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C20 H30  Br N O2'
_chemical_formula_sum            'C20 H30 Br N O2'
_chemical_formula_weight         396.36
_chemical_name_systematic
;
3-Bromo-5-(<i>tert</i>-butyl)-2-(4-isopropylphenyl)-
2-methoxy-1-cyclohexanone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 109.55(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.258(2)
_cell_length_b                   12.210(4)
_cell_length_c                   12.911(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.26
_cell_measurement_theta_min      10.14
_cell_volume                     2118.1(9)
_computing_cell_refinement       'CAD4 Express'
_computing_data_collection       'CAD4 Express (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL/PC and PLATON (Spek, 2003)'
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  MACH3-Nonius
_diffrn_measurement_method       \w-2\q
_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  0.0658
_diffrn_reflns_av_sigmaI/netI    0.1061
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3893
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.952
_exptl_absorpt_correction_T_max  0.9941
_exptl_absorpt_correction_T_min  0.9683
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.442
_refine_diff_density_min         -0.381
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3713
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.1678
_refine_ls_R_factor_gt           0.0598
_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^)+(0.0661P)^2^+0.6621P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1121
_refine_ls_wR_factor_ref         0.1454
_reflns_number_gt                1762
_reflns_number_total             3713
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob2076.cif
_cod_data_source_block           I
_cod_original_cell_volume        2118.0(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2211147
_cod_database_fobs_code          2211147