13-Nitrobenzo[a][1,4]benzothiazino[3,2-c]phenoxazine
Bader, Mamoun M.; Fiester, Cameron; Pham, Phuong-Truc T.; Bradely, Amy; Nazzal, Amjad; IUCrData 9 (2024) x240299–; doi:10.1107/S2414314624002992

data_1571499
_publ_section_title
;
 13-Nitrobenzo[a][1,4]benzothiazino[3,2-c]phenoxazine
;
_journal_coeditor_code           NX4001
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x240299
_journal_paper_doi               10.1107/S2414314624002992
_journal_volume                  9
_journal_year                    2024
_chemical_absolute_configuration rmad
_chemical_formula_iupac          'C22 H11 N3 O3 S'
_chemical_formula_moiety         'C22 H11 N3 O3 S'
_chemical_formula_sum            'C22 H11 N3 O3 S'
_chemical_formula_weight         397.40
_chemical_name_common            23007z
_chemical_name_systematic
;
13-Nitrobenzo[<i>a</i>][1,4]benzothiazino[3,2-<i>c</i>]phenoxazine
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_Hall           'F 2 -2d'
_space_group_name_H-M_alt        'F d d 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   6.7497(9)
_cell_length_b                   52.478(7)
_cell_length_c                   18.832(3)
_cell_measurement_reflns_used    2857
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.30
_cell_volume                     6670.5(16)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX4 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2018/2</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker PHOTON-III CPAD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0295
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       73
_diffrn_reflns_limit_k_min       -74
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            22321
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.491
_diffrn_reflns_theta_min         2.298
_diffrn_source                   micro-focus
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_description       needle
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.227
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 2109 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5093
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0327
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0596P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0841
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                4718
_reflns_number_total             5093
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            nx4001.cif
_cod_data_source_block           I
_cod_database_code               1571499
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.989
_shelx_hkl_checksum              9895
_shelx_res_checksum              50432