Structural (at 100K) and DFT studies of 2'-nitroflavone
Oskolkov, Evgenii; Kornilova, Tatiana; Chavez, Preciosa America; Tillotson, John P.; Timofeeva, Tatiana V.; Acta Crystallographica Section E 76 (2020) 1417–1420; doi:10.1107/S2056989020010713

data_2243529
_publ_section_title
;
 Structural (at 100K) and DFT studies of 2'-nitroflavone
;
_journal_coeditor_code           YK2138
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1417
_journal_page_last               1420
_journal_paper_doi               10.1107/S2056989020010713
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C15 H9 N O4'
_chemical_formula_moiety         'C15 H9 N O4'
_chemical_formula_sum            'C15 H9 N O4'
_chemical_formula_weight         267.23
_chemical_name_systematic
;
2-(2-Nitrophenyl)-4<i>H</i>-chromen-4-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   difmap
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 116.647(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.079(7)
_cell_length_b                   20.134(17)
_cell_length_c                   7.915(7)
_cell_measurement_reflns_used    1326
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.14
_cell_measurement_theta_min      3.05
_cell_volume                     1150.7(17)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX3 (Bruker, 2016)
;
_computing_data_reduction
;
SAINT (Bruker, 2016)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_structure_refinement
;
<i>SHELXL2017/1</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2017/1</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0289
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.023
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6777
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0601 before and 0.0512 after correction.
The Ratio of minimum to maximum transmission is 0.9080.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_description       block-shaped
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.300
_refine_diff_density_min         -0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2491
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0401P)^2^+0.5510P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0933
_reflns_number_gt                2248
_reflns_number_total             2491
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yk2138sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1150.6(16)
_cod_database_code               2243529
_cod_database_fobs_code          2243529
_shelx_hkl_checksum              73545
_shelx_res_checksum              6999