2-[2-(5-Nitro-2-thienyl)ethenyl]-4<i>H</i>-3,1-benzoxazine-4-one, 2-[2-(4-nitrophenyl)ethenyl]-4<i>H</i>-3,1-benzoxazine-4-one and 6,7-dimethoxy-2-[2-(4-nitrophenyl)ethenyl]-4<i>H</i>-3,1-benzoxazine-4-one
Kovalevsky, A. Yu.; Ponomarev, I. I.; Baranova, M. A.; Acta Crystallographica Section C 56 (2000) e408–e409; doi:10.1107/S010827010001057X

data_2011365
_publ_section_title
;
 2-[2-(5-Nitro-2-thienyl)ethenyl]-4<i>H</i>-3,1-benzoxazine-4-one,
 2-[2-(4-nitrophenyl)ethenyl]-4<i>H</i>-3,1-benzoxazine-4-one and
 6,7-dimethoxy-2-[2-(4-nitrophenyl)ethenyl]-4<i>H</i>-3,1-benzoxazine-4-one
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e408
_journal_page_last               e409
_journal_paper_doi               10.1107/S010827010001057X
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C18 H14 N2 O6'
_chemical_formula_sum            'C18 H14 N2 O6'
_chemical_formula_weight         354.31
_chemical_melting_point          272.0(10)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                93.801(15)
_cell_angle_beta                 96.783(13)
_cell_angle_gamma                105.321(13)
_cell_formula_units_Z            2
_cell_length_a                   6.8484(10)
_cell_length_b                   7.2348(14)
_cell_length_c                   16.806(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     793.3(2)
_computing_cell_refinement       P3
_computing_data_collection       'P3 (Siemens, 1989)'
_computing_data_reduction        'XDISK (Siemens, 1989)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1994)'
_diffrn_ambient_temperature      208(2)
_diffrn_measurement_device       'Syntex P2~1~/PC'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .026
_diffrn_reflns_av_sigmaI/netI    .0773
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            3051
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.23
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             368
_exptl_crystal_size_max          .30
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         .17
_refine_diff_density_min         -.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.024
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2727
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_restrained_S_obs      1.108
_refine_ls_R_factor_all          .120
_refine_ls_R_factor_gt           .045
_refine_ls_shift/esd_mean        <0.001
_refine_ls_shift/su_max          <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.0324P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .143
_refine_ls_wR_factor_ref         .101
_reflns_number_gt                1723
_reflns_number_total             2792
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qd0005.cif
_cod_data_source_block           III
_cod_depositor_comments
;
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:

'_chemical_melting_point' value '271-273' was changed to '272.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '271-273' was changed to '272.0(10)'
- the average value was taken and precision was
estimated.

'_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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0595P)^2^+0.0324P] where P = (Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0595P)^2^+0.0324P] where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P- 1'
_cod_database_code               2011365