5-Benzyl-7-methylhexahydro-3a,7-methano-1<i>H</i>-furo[3,4-<i>c</i>]azocine-3,10(4<i>H</i>)-dione
Yang, Zhan-Kun; Wang, Feng-Peng; Acta Crystallographica Section E 67 (2011) o577–; doi:10.1107/S160053681100300X

data_2229545
_publ_section_title
;
 5-Benzyl-7-methylhexahydro-3a,7-methano-1<i>H</i>-furo[3,4-<i>c</i>]azocine-3,10(4<i>H</i>)-dione
;
_journal_coeditor_code           XU5143
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o577
_journal_paper_doi               10.1107/S160053681100300X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C18 H21 N O3'
_chemical_formula_moiety         'C18 H21 N O3'
_chemical_formula_sum            'C18 H21 N O3'
_chemical_formula_weight         299.36
_chemical_name_systematic
;
5-Benzyl-7-methylhexahydro-3a,7-methano-1<i>H</i>-furo[3,4-<i>c</i>]azocine-
3,10(4<i>H</i>)-dione
;
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_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   14.386(3)
_cell_length_c                   9.797(2)
_cell_measurement_reflns_used    3565
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.487
_cell_measurement_theta_min      2.52
_cell_volume                     1521.4(5)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2005)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn 724'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_k_min       -17
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_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.52
_diffrn_standards_decay_%        0
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_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
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_refine_diff_density_min         -0.161
_refine_ls_abs_structure_details unk
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         1584
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0672
_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^)+(0.0752P)^2^+0.8271P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.1674
_reflns_number_gt                1546
_reflns_number_total             1584
_reflns_threshold_expression     I>2sigma(I)
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_cod_data_source_block           I
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_cod_database_code               2229545
_cod_database_fobs_code          2229545