Powder study of 3-azabicyclo[3.3.1]nonane-2,4-dione form 2
Hulme, Ashley T; Fernandes, Philippe; Florence, Alastair; Johnston, Andrea; Shankland, Kenneth; Acta Crystallographica Section E 62 (2006) o3046–o3048; doi:10.1107/S1600536806023312

data_2209455
_publ_section_title
;
 Powder study of 3-azabicyclo[3.3.1]nonane-2,4-dione form 2
;
_journal_coeditor_code           CV2057
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3046
_journal_page_last               o3048
_journal_paper_doi               10.1107/S1600536806023312
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H11 N1 O2'
_chemical_formula_moiety         'C8 H11 N1 O2'
_chemical_formula_sum            'C8 H11 N O2'
_chemical_formula_weight         153.18
_chemical_name_systematic        3-Azabicyclo[3.3.1]nonane-2,4-dione
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 95.5800(12)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.67102(18)
_cell_length_b                   10.5483(2)
_cell_length_c                   18.8867(4)
_cell_measurement_reflns_used    448
_cell_measurement_temperature    250
_cell_measurement_theta_max      29.95
_cell_measurement_theta_min      4.70
_cell_volume                     1521.00(6)
_computing_data_collection
'DIFFRAC plus XRD Commander (Kienle & Jacob, 2003)'
_computing_data_reduction        'DASH (David <i>et al.</i>,  2001)'
_computing_publication_material
'enCifer (Version 1.1; Allen <i>et al.</i>,  2004)'
_computing_structure_refinement  'TOPAS (Coelho, 2003)'
_computing_structure_solution    DASH
_diffrn_ambient_temperature      250
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            448
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             656.0
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.6
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   4.306
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           sparse
_refine_ls_number_constraints    2
_refine_ls_number_parameters     142
_refine_ls_number_restraints     92
_refine_ls_shift/su_max          0.111
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cv2057.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C8 H11 N1 O2'
_cod_database_code               2209455