(<i>Z</i>)-Methyl 4-[3-(3-oxoquinuclidin-2-ylidenemethyl)-1<i>H</i>-indol-1-ylmethyl]benzoate
Reddy, Thirupathi Reddy Yerram; Penthala, Narsimha Reddy; Parkin, Sean; Crooks, Peter A.; Acta Crystallographica Section E 64 (2008) o2050–; doi:10.1107/S1600536808030018

data_2219956
_publ_section_title
;
 (<i>Z</i>)-Methyl
 4-[3-(3-oxoquinuclidin-2-ylidenemethyl)-1<i>H</i>-indol-1-ylmethyl]benzoate
;
_journal_coeditor_code           OM2262
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2050
_journal_paper_doi               10.1107/S1600536808030018
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C25 H24 N2 O3'
_chemical_formula_moiety         'C25 H24 N2 O3'
_chemical_formula_sum            'C25 H24 N2 O3'
_chemical_formula_weight         400.46
_chemical_name_systematic
;
(<i>Z</i>)-Methyl
4-[3-(3-oxoquinuclidin-2-ylidenemethyl)-1<i>H</i>-indol-1-ylmethyl]benzoate
;
_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                106.6470(14)
_cell_angle_beta                 111.4372(13)
_cell_angle_gamma                92.7863(15)
_cell_formula_units_Z            2
_cell_length_a                   9.8597(3)
_cell_length_b                   10.3037(3)
_cell_length_c                   11.3515(4)
_cell_measurement_reflns_used    3599
_cell_measurement_temperature    90.0(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     1013.13(6)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELX97 (Sheldrick, 2008) and local procedures
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      90.0(2)
_diffrn_detector_area_resol_mean 18
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\w scans at fixed \c = 55\%'
_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  0.068
_diffrn_reflns_av_sigmaI/netI    0.104
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11866
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.04
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SCALEPACK; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.968
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     272
_refine_ls_number_reflns         3974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.968
_refine_ls_R_factor_all          0.1282
_refine_ls_R_factor_gt           0.0542
_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^)+(0.0735P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1516
_reflns_number_gt                2132
_reflns_number_total             3974
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om2262.cif
_cod_data_source_block           I
_cod_database_code               2219956
_cod_database_fobs_code          2219956