4-Methyl-<i>N</i>-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)benzamide
Lv, Diya; Cao, Yan; Dong, Xin; Lou, Ziyang; Chai, Yifeng; Acta Crystallographica Section E 68 (2012) o1781–; doi:10.1107/S1600536812017795

data_2235270
_publ_section_title
;
 4-Methyl-<i>N</i>-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)benzamide
;
_journal_coeditor_code           VM2165
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1781
_journal_paper_doi               10.1107/S1600536812017795
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H24 N2 O'
_chemical_formula_moiety         'C17 H24 N2 O'
_chemical_formula_sum            'C17 H24 N2 O'
_chemical_formula_weight         272.38
_chemical_name_systematic
;
4-Methyl-<i>N</i>-(9-methyl-9-azabicyclo[3.3.1]non-3-yl)benzamide
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.263(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   38.68(2)
_cell_length_b                   12.300(7)
_cell_length_c                   9.975(5)
_cell_measurement_reflns_used    2865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.061
_cell_measurement_theta_min      2.310
_cell_volume                     4654(4)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0489
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10320
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    0.073
_exptl_absorpt_correction_T_max  0.9928
_exptl_absorpt_correction_T_min  0.9820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.230
_refine_ls_abs_structure_details
'Flack, H. D. (1983). <i>Acta Cryst.</i> A<b>39</b>, 876--881.'
_refine_ls_abs_structure_Flack   -3.4(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     556
_refine_ls_number_reflns         6399
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0788P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1235
_refine_ls_wR_factor_ref         0.1505
_reflns_number_gt                4035
_reflns_number_total             6399
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2165.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2235270
_cod_database_fobs_code          2235270