<i>N</i>-(5-Bromo-2-iodophenyl)-<i>N</i>-methylcyclopentanecarboxamide
Slawin, Alexandra M. Z.; Nicoll, Sarah L.; Storey, John M. D.; Harrison, William T. A.; Acta Crystallographica Section E 63 (2007) o3407–o3407; doi:10.1107/S1600536807032370

data_2214549
_publ_section_title
;
 <i>N</i>-(5-Bromo-2-iodophenyl)-<i>N</i>-methylcyclopentanecarboxamide
;
_journal_coeditor_code           BT2427
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3407
_journal_page_last               o3407
_journal_paper_doi               10.1107/S1600536807032370
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C13 H15 Br I N O'
_chemical_formula_moiety         'C13 H15 Br I N O'
_chemical_formula_sum            'C13 H15 Br I N O'
_chemical_formula_weight         408.07
_chemical_name_systematic
;
N-(5-Bromo-2-iodophenyl)-N-methylcyclopentanecarboxamide
;
_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                86.430(12)
_cell_angle_beta                 85.395(13)
_cell_angle_gamma                78.849(11)
_cell_formula_units_Z            4
_cell_length_a                   9.0116(14)
_cell_length_b                   11.8073(18)
_cell_length_c                   13.697(2)
_cell_measurement_temperature    93(2)
_cell_volume                     1423.6(4)
_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 0.913
_diffrn_measured_fraction_theta_max 0.913
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9341
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    5.041
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_correction_T_min  0.313
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.904
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.283
_refine_diff_density_min         -1.506
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5099
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0392
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0565P)^2^+4.5633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0979
_refine_ls_wR_factor_ref         0.1021
_reflns_number_gt                4616
_reflns_number_total             5099
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2427.cif
_cod_data_source_block           I
_cod_database_code               2214549
_cod_database_fobs_code          2214549