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_2011363
_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         'C14 H8 N2 O4 S'
_chemical_formula_sum            'C14 H8 N2 O4 S'
_chemical_formula_weight         300.28
_chemical_melting_point          218.0(10)
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.0127(11)
_cell_length_b                   12.524(2)
_cell_length_c                   14.477(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      10
_cell_volume                     1271.5(4)
_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      293(2)
_diffrn_measurement_device       'Siemens P3/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  .0000
_diffrn_reflns_av_sigmaI/netI    .0745
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1938
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         1.63
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    .273
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.569
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             616
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         .24
_refine_diff_density_min         -.27
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   .25(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .963
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    'H atoms: see below'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         1903
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.195
_refine_ls_restrained_S_obs      1.179
_refine_ls_R_factor_all          .119
_refine_ls_R_factor_gt           .051
_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^)+(0.0589P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .142
_refine_ls_wR_factor_ref         .100
_reflns_number_gt                1073
_reflns_number_total             1938
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qd0005.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 '217-219' was changed to '218.0(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 '217-219' was changed to '218.0(10)'
- the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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^)+(0.0589P)^2^] 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^)+(0.0589P)^2^]
where P = (Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2011363
_cod_database_fobs_code          2011363