2-((<i>E</i>)-{(<i>S</i>)-(6-Methoxyquinolin-4-yl)[(2<i>S</i>)-8-vinylquinuclidin-2-yl]methylimino}methyl)phenol
Wei, Yu; He, Wei; Acta Crystallographica Section E 67 (2011) o1674–; doi:10.1107/S1600536811021507

data_2230750
_publ_section_title
;
 2-((<i>E</i>)-{(<i>S</i>)-(6-Methoxyquinolin-4-yl)[(2<i>S</i>)-8-vinylquinuclidin-2-yl]methylimino}methyl)phenol
;
_journal_coeditor_code           JH2284
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1674
_journal_paper_doi               10.1107/S1600536811021507
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H29 N3 O2'
_chemical_formula_moiety         'C27 H29 N3 O2'
_chemical_formula_sum            'C27 H29 N3 O2'
_chemical_formula_weight         427.53
_chemical_melting_point          438.0(10)
_chemical_name_common            Schiff-base
_chemical_name_systematic
;
2-((<i>E</i>)-{(<i>S</i>)-(6-Methoxyquinolin-4-yl)[(2<i>S</i>)-8-
vinylquinuclidin-2-yl]methylimino}methyl)phenol
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9285(15)
_cell_length_b                   11.6759(19)
_cell_length_c                   21.939(4)
_cell_measurement_reflns_used    4474
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.771
_cell_measurement_theta_min      2.463
_cell_volume                     2287.1(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0209
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11474
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         1.86
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_correction_T_min  0.9725
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.242
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.103
_refine_diff_density_min         -0.095
_refine_ls_extinction_coef       0.0073(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         2339
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0315
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0440P)^2^+0.2035P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                2098
_reflns_number_total             2339
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2284.cif
_cod_data_source_block           I
_cod_database_code               2230750
_cod_database_fobs_code          2230750