<i>N</i>-Cyclohexyl-2-fluorobenzamide
Saeed, Aamer; Khera, Rasheed Ahmad; Abbas, Naeem; Simpson, Jim; Stanley, Roderick G.; Acta Crystallographica Section E 64 (2008) o2187–; doi:10.1107/S1600536808034090

data_2219934
_publ_section_title
;
 <i>N</i>-Cyclohexyl-2-fluorobenzamide
;
_journal_coeditor_code           LH2713
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2187
_journal_paper_doi               10.1107/S1600536808034090
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C13 H16 F N O'
_chemical_formula_moiety         'C13 H16 F N O'
_chemical_formula_sum            'C13 H16 F N O'
_chemical_formula_weight         221.27
_chemical_name_systematic
;
<i>N</i>-Cyclohexyl-2-fluorobenzamide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.336(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.1804(6)
_cell_length_b                   6.5309(8)
_cell_length_c                   16.6522(19)
_cell_measurement_reflns_used    2700
_cell_measurement_temperature    91(2)
_cell_measurement_theta_max      32.51
_cell_measurement_theta_min      3.35
_cell_volume                     563.24(11)
_computing_cell_refinement       'APEX2 (Bruker, 2006) and SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
;
ORTEPIII (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008), enCIFer (Allen <i>et al.</i>,
2004),
PLATON (Spek, 2003) and publCIF (Westrip, 2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008) and TITAN (Hunter & Simpson, 1999)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008) and TITAN (Hunter & Simpson, 1999)
;
_diffrn_ambient_temperature      91(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0314
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            7905
_diffrn_reflns_theta_full        31.50
_diffrn_reflns_theta_max         33.36
_diffrn_reflns_theta_min         1.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             236
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.260
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2117
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.117
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0702P)^2^+0.0113P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                1884
_reflns_number_total             2117
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            lh2713.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2219934
_cod_database_fobs_code          2219934