2,3,3a,4,5a,6,7,8-Octahydro-5a-methyl-6,9-methano-1<i>H</i>,9<i>H</i>-5-oxa-4-azacyclopenta[<i>c</i>]indene
Tam, William; Handerson, Sean; Ferguson, George; Acta Crystallographica Section C 56 (2000) e71–e71; doi:10.1107/S0108270100001086

data_2010665
_publ_section_title
2,3,3a,4,5a,6,7,8-Octahydro-5a-methyl-6,9-methano-1<i>H</i>,9<i>H</i>-5-oxa-4-azacyclopenta[<i>c</i>]indene
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e71
_journal_page_last               e71
_journal_paper_doi               10.1107/S0108270100001086
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C12 H15 N O'
_chemical_formula_sum            'C12 H15 N O'
_chemical_formula_weight         189.25
_chemical_name_systematic
;
2,3,3a,4,5a,6,7,8-Octahydro-5a-methyl-6,9-methano-1H,9H-5-oxa-4-azacyclo-
penta[c]indene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 91.668(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.640(2)
_cell_length_b                   12.7121(14)
_cell_length_c                   10.2205(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      12.13
_cell_measurement_theta_min      9.47
_cell_volume                     992.2(3)
_computing_cell_refinement       'SET4 and CELDIM (Enraf-Nonius, 1992)'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1992)'
_computing_data_reduction        'DATRD2 in NRCVAX96 (Gabe et al., 1989)'
_computing_publication_material
'NRCVAX96, SHELXL97 and WordPerfect macro PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'NRCVAX96 and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SOLVER in NRCVAX96'
_diffrn_ambient_temperature      294.0(10)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .011
_diffrn_reflns_av_sigmaI/netI    .0352
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1997
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.55
_diffrn_standards_decay_%        6.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .080
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             408
_exptl_crystal_size_max          .42
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .19
_refine_diff_density_max         .171
_refine_diff_density_min         -.137
_refine_ls_extinction_coef       .103(7)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1860
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          .0668
_refine_ls_R_factor_gt           .0442
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0523P)^2^+0.0760P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1090
_reflns_number_gt                1314
_reflns_number_total             1860
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qa0212.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2010665
_cod_database_fobs_code          2010665