3-Bromo-5-<i>tert</i>-butyl-2-(methoxyethoxy)-2-phenylcyclohexanone oxime
M. Periasamy; S. Athimoolam; A. Ponnuswamy; S. Natarajan; Acta Crystallographica Section E 62 (2006) o5220–o5222; doi:10.1107/S1600536806043236

data_2210906
_publ_section_title
;
 3-Bromo-5-<i>tert</i>-butyl-2-(methoxyethoxy)-2-phenylcyclohexanone
 oxime
;
_journal_coeditor_code           BT2208
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5220
_journal_page_last               o5222
_journal_paper_doi               10.1107/S1600536806043236
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C19 H28 Br N O3'
_chemical_formula_moiety         'C19 H28 Br N O3'
_chemical_formula_sum            'C19 H28 Br N O3'
_chemical_formula_weight         398.33
_chemical_name_common
;
3-bromo-2-(methoxyethoxy)-2-phenyl-1-cyclohexanone oxime
;
_chemical_name_systematic
;
3-Bromo-5-tert-butyl-2-(methoxyethoxy)-2-phenylcyclohexanone oxime
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXTL/PC
_cell_angle_alpha                91.085(5)
_cell_angle_beta                 109.570(5)
_cell_angle_gamma                103.076(5)
_cell_formula_units_Z            4
_cell_length_a                   12.296(5)
_cell_length_b                   12.635(5)
_cell_length_c                   14.067(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13.24
_cell_measurement_theta_min      9.36
_cell_volume                     1995.1(13)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius MACH3'
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8074
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.076
_exptl_absorpt_correction_T_max  0.7321
_exptl_absorpt_correction_T_min  0.6517
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             832
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         7000
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0328
_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^)+(0.054P)^2^+0.0267P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                4533
_reflns_number_total             7000
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            bt2208.cif
_cod_data_source_block           I
_cod_database_code               2210906
_cod_database_fobs_code          2210906