5-Fluoro-8,8-dimethyl-7-oxa-3,9-diazabicyclo[4.3.0]nona-5,9-diene-2,4-dione (C~8~H~7~FN~2~O~3~): a Novel Product from Pyrolysis of <i>N</i>-Isopropylidene-<i>O</i>-tetrafluoro-4-pyridylhydroxylamine in Glass
Banks, R. E.; Jondi, W. J.; Pritchard, R. G.; Tipping, A. E.; Acta Crystallographica Section C 51 (1995) 515–517; doi:10.1107/S0108270194008772

data_2003275
_publ_section_title
;
 5-Fluoro-8,8-dimethyl-7-oxa-3,9-diazabicyclo[4.3.0]nona-5,9-diene-2,4-dione
 (C~8~H~7~FN~2~O~3~): a Novel Product from Pyrolysis of
 <i>N</i>-Isopropylidene-<i>O</i>-tetrafluoro-4-pyridylhydroxylamine in
 Glass
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              515
_journal_page_last               517
_journal_paper_doi               10.1107/S0108270194008772
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synthesis
_chemical_formula_moiety         'C8 H7 F1 N2 O3'
_chemical_formula_structural     'C8 H7 F1 N2 O3'
_chemical_formula_sum            'C8 H7 F N2 O3'
_chemical_formula_weight         198.15
_chemical_melting_point          454.5(15)
_chemical_name_systematic
;
2-Fluoro-8,8-Dimethyl-9-Oxa-4,7-Diazabicyclo[4.3.0]Nona-1,6-Dien-3,5-Dione
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 121.92(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.171(3)
_cell_length_b                   5.245(1)
_cell_length_c                   15.557(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.0
_cell_measurement_theta_min      14.0
_cell_volume                     1743.3(6)
_computing_cell_refinement       MSC/AFC
_computing_data_collection
'MSC/AFC (Molecular Structure Corporation, 1988)'
_computing_data_reduction
'TEXSAN: PROCESS (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material
;TEXSAN: FINISH (Molecular Structure Corporation, 1985). Literature
surveyed using CSSR (1984)
;
_computing_structure_refinement
'TEXSAN: LS (Molecular Structure Corporation, 1985)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       '\w/2theta scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3258
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        'not significant'
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1229
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_description       needle
_exptl_crystal_F_000             816.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.19375
_refine_diff_density_min         -0.16216
_refine_ls_extinction_coef       ' 2.1 (1) x 10^-7^ '
_refine_ls_extinction_method     Zachariasen_type_2_Gaussian_isotropic
_refine_ls_goodness_of_fit_obs   1.947
_refine_ls_hydrogen_treatment
'All H atoms located from \DF maps and isotropically refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     156
_refine_ls_number_reflns         842
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0414
_refine_ls_shift/esd_max         0.0512
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0270
_reflns_number_observed          842
_reflns_number_total             1729
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            li1122.cif
_cod_data_source_block           U134zzz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '453-456' was changed to '454.5(15)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1743.0(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C8 H7 F1 N2 O3'
_cod_database_code               2003275