Structure of 2-(α-hydroxybenzyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-one
Li, J.; Quail, J. W.; Zheng, G. Z.; Majewski, M.; Acta Crystallographica Section C 49 (1993) 1410–1412; doi:10.1107/S0108270192013581

data_2001562
_publ_contact_author
;
J. Wilson Quail
Department of Chemistry,
University of Saskatchewan
Saskatoon, Saskatchewan
Canada  S7N 0W0
;
_publ_section_title
;
 Structure of
 2-(\a-hydroxybenzyl)-8-methyl-8-azabicyclo[3.2.1]octan-3-one
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1410
_journal_page_last               1412
_journal_paper_doi               10.1107/S0108270192013581
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C15 H19 N1 O2'
_chemical_formula_sum            'C15 H19 N O2'
_chemical_formula_weight         245.3
_chemical_name_systematic
2-(\a-hydroxybenzyl)-methyl-8-azabicyclo[3.2.1]octan-3-one
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.000(10)
_cell_angle_beta                 90.000(9)
_cell_angle_gamma                90.000(10)
_cell_formula_units_Z            8
_cell_length_a                   8.1213(7)
_cell_length_b                   17.514(3)
_cell_length_c                   18.903(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    287
_cell_measurement_theta_max      39.72
_cell_measurement_theta_min      19.03
_cell_volume                     2688.7(7)
_computing_cell_refinement       'Enraf-Nonius CAD-4 PDP8 software (1981)'
_computing_data_collection       'Enraf-Nonius CAD-4 PDP8 software (1981)'
_computing_data_reduction
'xtal DIFDAT, ADDREF, SORTRF (Hall & Stewart, 1990)'
_computing_molecular_graphics    'xtal ORTEP, PLOTX'
_computing_publication_material  'xtal BONDLA, LISTFC, CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    'xtal GENEV, GENSIN, GENTAN'
_diffrn_ambient_temperature      287
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  No_monochr_Lp_applied
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  .002
_diffrn_reflns_av_sigmaI/netI    .059
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2845
_diffrn_reflns_theta_max         74.8
_diffrn_reflns_theta_min         4.68
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  333
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    6.470
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      1.234
_exptl_crystal_density_method    flotation
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.317
_refine_ls_abs_structure_details none
_refine_ls_abs_structure_Flack   0
_refine_ls_extinction_coef       9E-6(2)
_refine_ls_extinction_method     'Gaussian (Zachariasen)'
_refine_ls_goodness_of_fit_all   2.219
_refine_ls_goodness_of_fit_obs   2.619
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     240
_refine_ls_number_reflns         1895
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .072
_refine_ls_R_factor_obs          .048
_refine_ls_shift/esd_max         .123
_refine_ls_shift/esd_mean        .011
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .062
_refine_ls_wR_factor_obs         .059
_reflns_number_observed          1895
_reflns_number_total             2752
_reflns_observed_criterion       I>2.0\s(I)
_cod_data_source_file            cd1010.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F~o~)' was changed to
'calc'. New tag '_refine_ls_weighting_details' was created. The value
of the new tag was set to 'w = 1/\s^2^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C15 H19 N1 O2'
_cod_database_code               2001562