3-Methyl-1,5-dinitro-9-phenacyl-3-azabicyclo[3.3.1]non-7-en-6-one
Oleg Ya. Borbulevych; Irina V. Shahkheldyan; Olga V. Leonova; Yuriy M. Atroshchenko; Elena. N. Alifanova; Acta Crystallographica Section E 58 (2002) o1363–o1364; doi:10.1107/S160053680202041X

data_2201592
_publ_section_title
;
 3-Methyl-1,5-dinitro-9-phenacyl-3-azabicyclo[3.3.1]non-7-en-6-one
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1363
_journal_page_last               o1364
_journal_paper_doi               10.1107/S160053680202041X
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C17 H17 N3 O6'
_chemical_formula_moiety         'C17 H17 N3 O6'
_chemical_formula_sum            'C17 H17 N3 O6'
_chemical_formula_weight         359.34
_chemical_name_systematic
;
3-Methyl-1,5-dinitro-9-phenacyl-3-azabicyclo[3.3.1]non-7-en-6-one
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                84.56(4)
_cell_angle_beta                 75.64(4)
_cell_angle_gamma                75.07(4)
_cell_formula_units_Z            4
_cell_length_a                   11.374(6)
_cell_length_b                   11.669(5)
_cell_length_c                   13.715(6)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1703.0(14)
_computing_cell_refinement       'P3 (Siemens, 1989)'
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        'XDISK  (Siemens, 1991)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Siemens P3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6198
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        3.4
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square prism'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.266
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         5875
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0609
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.1289P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1569
_refine_ls_wR_factor_ref         0.1687
_reflns_number_gt                4198
_reflns_number_total             5875
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6188.cif
_cod_data_source_block           I
_cod_original_cell_volume        1702.9(14)
_cod_database_code               2201592
_cod_database_fobs_code          2201592