<i>N</i>-(5-Bromo-2-iodophenyl)-<i>N</i>-methylcyclohexanecarboxamide
Slawin, Alexandra M. Z.; Nicoll, Sarah; Storey, John M. D.; Harrison, William T. A.; Acta Crystallographica Section E 63 (2007) o2117–o2119; doi:10.1107/S1600536807014171

data_2213445
_publ_section_title
;
 <i>N</i>-(5-Bromo-2-iodophenyl)-<i>N</i>-methylcyclohexanecarboxamide
;
_journal_coeditor_code           LH2343
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2117
_journal_page_last               o2119
_journal_paper_doi               10.1107/S1600536807014171
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H17 Br I N O'
_chemical_formula_moiety         'C14 H17 Br I N O'
_chemical_formula_sum            'C14 H17 Br I N O'
_chemical_formula_weight         422.10
_chemical_name_systematic
;
N-(5-Bromo-2-iodophenyl)-N-methylcyclohexanecarboxamide
;
_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           SHELXL-97
_cell_angle_alpha                88.495(8)
_cell_angle_beta                 84.782(8)
_cell_angle_gamma                79.050(8)
_cell_formula_units_Z            4
_cell_length_a                   9.0837(10)
_cell_length_b                   12.2016(17)
_cell_length_c                   13.702(2)
_cell_measurement_reflns_used    4848
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.19
_cell_measurement_theta_min      2.25
_cell_volume                     1484.8(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, 2004)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.919
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0487
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9422
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    4.837
_exptl_absorpt_correction_T_max  0.643
_exptl_absorpt_correction_T_min  0.325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.082
_refine_diff_density_min         -1.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0403
_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^)+(0.052P)^2^+3.3908P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1075
_reflns_number_gt                4376
_reflns_number_total             4997
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2343.cif
_cod_data_source_block           I
_cod_database_code               2213445
_cod_database_fobs_code          2213445