3-[(3<i>S</i>)-3-Ethyl-1-methylazepan-3-yl]phenyl <i>N</i>-(4-fluorophenyl)carbamate
Sun, Jian; Xie, Qiong; Qiu, Zhui-Bai; Acta Crystallographica Section E 66 (2010) o1822–; doi:10.1107/S1600536810024396

data_2226639
_publ_section_title
;
 3-[(3<i>S</i>)-3-Ethyl-1-methylazepan-3-yl]phenyl
 <i>N</i>-(4-fluorophenyl)carbamate
;
_journal_coeditor_code           RK2204
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1822
_journal_paper_doi               10.1107/S1600536810024396
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C22 H27 F N2 O2'
_chemical_formula_moiety         'C22 H27 F N2 O2'
_chemical_formula_sum            'C22 H27 F N2 O2'
_chemical_formula_weight         370.46
_chemical_name_systematic
;
3-[(3<i>S</i>)-3-Ethyl-1-methylazepan-3-yl]phenyl
<i>N</i>-(4-fluorophenyl)carbamate
;
_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
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.564(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3836(17)
_cell_length_b                   9.7368(15)
_cell_length_c                   19.008(3)
_cell_measurement_reflns_used    1695
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      41.359
_cell_measurement_theta_min      4.449
_cell_volume                     2029.6(5)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2001)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2001)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2001)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0921
_diffrn_reflns_av_sigmaI/netI    0.1214
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            10768
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5647
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.278
_exptl_crystal_size_min          0.211
_refine_diff_density_max         0.258
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7172
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.833
_refine_ls_R_factor_all          0.1135
_refine_ls_R_factor_gt           0.0578
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0436P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1340
_reflns_number_gt                3625
_reflns_number_total             7172
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2204.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2226639
_cod_database_fobs_code          2226639