2,2-Dimethyl-6-nitro-3,4-dihydro-2<i>H</i>-benzo[<i>b</i>]pyran-4-one <i>O</i>-Benzoyloxime
Yang, Q.-C.; Li, H.-M.; Tang, Y.-Q.; Huang, W.-L.; Acta Crystallographica Section C 52 (1996) 2920–2922; doi:10.1107/S0108270196008475

data_2005600
_publ_section_title
;
 2,2-Dimethyl-6-nitro-3,4-dihydro-2<i>H</i>-benzo[<i>b</i>]pyran-4-one
 <i>O</i>-Benzoyloxime
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2920
_journal_page_last               2922
_journal_paper_doi               10.1107/S0108270196008475
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C18 H16 N2 O5'
_chemical_formula_moiety         'C9 H5 O, N O2, C2 H6, C7 H5 N O2'
_chemical_formula_sum            'C18 H16 N2 O5'
_chemical_formula_weight         340.3
_chemical_name_systematic
;
4-(N-benzoxy)imino-3,3-dihydro-2,2-dimethyl-6-nitro-2H-1-benzopyran
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.40(3)
_cell_angle_beta                 102.92(3)
_cell_angle_gamma                95.16(3)
_cell_formula_units_Z            2
_cell_length_a                   7.0320(10)
_cell_length_b                   10.667(2)
_cell_length_c                   11.879(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      9.87
_cell_measurement_theta_min      4.05
_cell_volume                     839.3(3)
_computing_cell_refinement
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1994)
;
_computing_data_collection
; MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
1994)
;
_computing_data_reduction        'SHELXTL-Plus (Sheldrick, 1990)'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXTL-Plus
_computing_structure_refinement  SHELXTL-Plus
_computing_structure_solution    SHELXTL-Plus
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC6S diffractometer'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_monochromator  'Highly oriented graphite crystal'
_diffrn_radiation_source         Xray_tube
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2827
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         4.0
_diffrn_standards_decay_%        0.9
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    none
_exptl_crystal_description       'Section cut from needle'
_exptl_crystal_F_000             356
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .20
_refine_diff_density_max         .160
_refine_diff_density_min         -.230
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.60
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         1364
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_obs          0.0486
_refine_ls_shift/esd_max         .007
_refine_ls_shift/esd_mean        .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0002F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0556
_reflns_number_observed          1364
_reflns_number_total             2827
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            cf1093.cif
_cod_data_source_block           TOZ
_cod_depositor_comments
;
 Adding the _atom_type_symbol data item to the _atom_type loop.
 The values of the _atom_type_symbol data item were inferred from
 the _atom_site_type_symbol and _atom_site_label data items.

 Antanas Vaitkus,
 2017-01-11

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic ' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'None' changed to
'none' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0002F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.0002F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        839.3(2)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_database_code               2005600