4,4-Dinitro-5,6,7,8,9,10-hexahydro-4<i>H</i>-cyclonona[<i>d</i>]isoxazole
Jan Lokaj; Viktor Kettmann; Viktor Milata; Milan Marko; Acta Crystallographica Section E 61 (2005) o808–o810; doi:10.1107/S1600536805004186

data_2205499
_publ_section_title
;
 4,4-Dinitro-5,6,7,8,9,10-hexahydro-4<i>H</i>-cyclonona[<i>d</i>]isoxazole
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o808
_journal_page_last               o810
_journal_paper_doi               10.1107/S1600536805004186
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C10 H13 N3 O5'
_chemical_formula_moiety         'C10 H13 N3 O5'
_chemical_formula_sum            'C10 H13 N3 O5'
_chemical_formula_weight         255.23
_chemical_melting_point          375
_chemical_name_systematic
;
4,4-Dinitro-5,6,7,8,9,10-hexahydro-4H-cyclonona[d]isoxazole
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.81(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.735(2)
_cell_length_b                   16.569(4)
_cell_length_c                   8.764(2)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      7
_cell_volume                     1160.5(6)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'PLUTON (Spek, 1992)'
_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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w/2\q
_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  0.0389
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3583
_diffrn_reflns_theta_full        29.99
_diffrn_reflns_theta_max         29.99
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             536
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         3383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1451
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0694P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1623
_reflns_number_gt                1421
_reflns_number_total             3383
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg6133.cif
_cod_data_source_block           II
_cod_original_cell_volume        1160.5(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2205499
_cod_database_fobs_code          2205499