6-[(2-Hydroxy-5-methylanilino)methylidene]-4-nitrocyclohexa-2,4-dien-1-one
Böhme, Uwe; Fels, Sabine; IUCrData 5 (2020) x201384–; doi:10.1107/S241431462001384X

data_1559407
_publ_contact_author
;Uwe B\"ohme
 Institut f\"ur Anorganische Chemie
 Technische Universit\"at Bergakademie Freiberg
 Leipziger Str. 29
 09599 Freiberg
 Bundesrepublik Deutschland
;
_publ_section_title
;
 6-[(2-Hydroxy-5-methylanilino)methylidene]-4-nitrocyclohexa-2,4-dien-1-one
;
_journal_coeditor_code           HB4367
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x201384
_journal_paper_doi               10.1107/S241431462001384X
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C14 H12 N2 O4'
_chemical_formula_moiety         'C14 H12 N2 O4'
_chemical_formula_sum            'C14 H12 N2 O4'
_chemical_formula_weight         272.26
_chemical_melting_point          536
_chemical_name_common
;
2-Hydroxy-5-nitrobenzaldehyde(2'-hydroxy-5'-methylphenyl)imine
;
_chemical_name_systematic
;
6-[(2-Hydroxy-5-methylanilino)methylidene]-4-nitrocyclohexa-2,4-dien-1-one
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                90
_cell_angle_beta                 96.2160(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.5499(3)
_cell_length_b                   7.6232(3)
_cell_length_c                   25.6211(11)
_cell_measurement_reflns_used    5292
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      30.18
_cell_measurement_theta_min      2.67
_cell_volume                     1271.77(9)
_computing_cell_refinement
;
SMART (Bruker, 2004)
;
_computing_data_collection
;
SMART (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
<i>SHELXL2017/1</i> (Sheldrick, 2015)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS (Sheldrick, 2008)
;
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            11875
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         2.789
_exptl_absorpt_coefficient_mu    0.106
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       Prism
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2504
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.2714P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                1776
_reflns_number_total             2504
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4367sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1559407
_cod_database_fobs_code          1559407
_shelx_hkl_checksum              23605
_shelx_res_checksum              90835