Powder study of 3-azabicyclo[3.3.1]nonane-2,4-dione 1-methylnaphthalene hemisolvate
Hulme, Ashley T; Fernandes, Philippe; Florence, Alastair; Johnston, Andrea; Shankland, Kenneth; Acta Crystallographica Section E 62 (2006) o3752–o3754; doi:10.1107/S1600536806030078

data_2210182
_publ_section_title
;
 Powder study of 3-azabicyclo[3.3.1]nonane-2,4-dione
 1-methylnaphthalene hemisolvate
;
_journal_coeditor_code           CV2076
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3752
_journal_page_last               o3754
_journal_paper_doi               10.1107/S1600536806030078
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C8 H11 N O2, 0.5C11 H10'
_chemical_formula_moiety         'C8 H11 N O2, 0.5C11 H10'
_chemical_formula_sum            'C13.5 H16 N O2'
_chemical_formula_weight         224.28
_chemical_name_systematic
;
3-azabicyclo[3.3.1]nonane-2,4-dione
1-methylnaphthalene hemisolvate
;
_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                 106.0201(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.02360(18)
_cell_length_b                   7.32295(12)
_cell_length_c                   22.5164(3)
_cell_measurement_reflns_used    453
_cell_measurement_temperature    295
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      2.0
_cell_volume                     2380.99(6)
_computing_data_collection
'DIFFRAC plus XRD Commander (Kienle & Jacob, 2003)'
_computing_data_reduction        'DASH (David <i>et al.</i>,  2001)'
_computing_publication_material
;
CAMERON (Watkin <i>et al.</i>,  1996),
enCifer (Allen <i>et al.</i>,  2004) and
SHELXL97 (Sheldrick, 1997)
;
_computing_structure_refinement  'Topas (Coelho, 2003)'
_computing_structure_solution    DASH
_diffrn_ambient_temperature      275
_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       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            736
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.5
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.996
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_constraints    1
_refine_ls_number_parameters     211
_refine_ls_number_restraints     201
_refine_ls_shift/su_max          0.01
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            cv2076.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C13.5 H16 N1 O2'
_cod_database_code               2210182