<i>exo</i>-4-[(1<i>H</i>-Benzimidazol-2-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,6^]decane-3,5-dione
Li, Shi-Kun; Zhang, Fan; Lv, Tian-Xi; Lin, Qiu-Yue; Acta Crystallographica Section E 67 (2011) o1974–; doi:10.1107/S1600536811026602

data_2231268
_publ_section_title
;
 <i>exo</i>-4-[(1<i>H</i>-Benzimidazol-2-yl)methyl]-10-oxa-4-azatricyclo[5.2.1.0^2,6^]decane-3,5-dione
;
_journal_coeditor_code           QK2008
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1974
_journal_paper_doi               10.1107/S1600536811026602
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C16 H15 N3 O3'
_chemical_formula_moiety         'C16 H15 N3 O3'
_chemical_formula_sum            'C16 H15 N3 O3'
_chemical_formula_weight         297.31
_chemical_name_systematic
;
<i>exo</i>-8-[(1<i>H</i>-Benzimidazol-2-yl)methyl]-10-oxa-8-
azatricyclo[4.3.0.1^2,5^]decane-7,9-dione
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_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            16
_cell_length_a                   17.4294(2)
_cell_length_b                   48.2746(6)
_cell_length_c                   6.79470(10)
_cell_measurement_reflns_used    5637
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.78
_cell_measurement_theta_min      2.48
_cell_volume                     5717.04(13)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       \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  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       66
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            22741
_diffrn_reflns_theta_full        29.78
_diffrn_reflns_theta_max         29.78
_diffrn_reflns_theta_min         2.48
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  .990
_exptl_absorpt_correction_T_min  .981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2496
_exptl_crystal_size_max          .236
_exptl_crystal_size_mid          .165
_exptl_crystal_size_min          .098
_refine_diff_density_max         0.097
_refine_diff_density_min         -0.165
_refine_ls_abs_structure_details '1753 Friedel pairs were merged'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2159
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0448P)^2^+1.1097P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0869
_reflns_number_gt                1690
_reflns_number_total             2159
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            qk2008.cif
_cod_data_source_block           I
_cod_database_code               2231268
_cod_database_fobs_code          2231268