(<i>Z</i>)-2-(3-Methoxybenzylidene)-1-azabicyclo[2.2.2]octan-3-one
Sonar, Vijayakumar N.; Parkin, Sean; Crooks, Peter A.; Acta Crystallographica Section C 61 (2005) o660–o661; doi:10.1107/S0108270105030593

data_2015129
_publ_section_title
;
 (<i>Z</i>)-2-(3-Methoxybenzylidene)-1-azabicyclo[2.2.2]octan-3-one
;
_journal_coeditor_code           FA1156
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o660
_journal_page_last               o661
_journal_paper_doi               10.1107/S0108270105030593
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C15 H17 N O2'
_chemical_formula_moiety         'C15 H17 N O2'
_chemical_formula_sum            'C15 H17 N O2'
_chemical_formula_weight         243.30
_chemical_name_systematic
;
(Z)-2-(3-Methoxybenzylidene)-1-azabicyclo[2.2.2]octan-3-one
;
_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                81.090(2)
_cell_angle_beta                 89.223(2)
_cell_angle_gamma                80.845(2)
_cell_formula_units_Z            4
_cell_length_a                   5.8860(2)
_cell_length_b                   10.4741(4)
_cell_length_c                   20.2724(8)
_cell_measurement_reflns_used    6692
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      68.00
_cell_measurement_theta_min      1.00
_cell_volume                     1218.92(8)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker--Nonius, 2004)'
_computing_data_reduction        'Saint-Plus (Bruker--Nonius, 2004)'
_computing_molecular_graphics    'XP in SHELXTL/PC (Sheldrick, 1995)'
_computing_publication_material
;
SHELXL97 and local procedures
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full .983
_diffrn_measured_fraction_theta_max .983
_diffrn_measurement_device_type  'Bruker-Nonius X8 Proteum'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'Montel graded-multilayer optics'
_diffrn_radiation_source         'FR-591 rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            13961
_diffrn_reflns_theta_full        68.09
_diffrn_reflns_theta_max         68.09
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.9792
_exptl_absorpt_correction_T_min  0.8034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(TWINABS; Bruker--Nonius, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate fragment'
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         .371
_refine_diff_density_min         -.274
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         13961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0809P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                11234
_reflns_number_total             13961
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fa1156.cif
_cod_data_source_block           I
_cod_database_code               2015129
_cod_database_fobs_code          2015129