10-Phenyl-10<i>H</i>-phenoxazine-4,6-diol tetrahydrofuran monosolvate
Whalen, Aislinn C.; Hernandez Brito, Claudia; Choi, Kyoung H.; Warner, Ellen J. T.; Thole, David A.; Gau, Michael R.; Carroll, Patrick J.; Anstey, Mitchell R.; IUCrData 5 (2020) x201276–; doi:10.1107/S2414314620012766

data_1559210
_publ_section_title
;
 10-Phenyl-10<i>H</i>-phenoxazine-4,6-diol tetrahydrofuran monosolvate
;
_journal_coeditor_code           PK4031
_journal_issue                   9
_journal_name_full               IUCrData
_journal_page_first              x201276
_journal_paper_doi               10.1107/S2414314620012766
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C18 H13 N O3, C4 H8 O'
_chemical_formula_moiety         'C18 H13 N O3, C4 H8 O'
_chemical_formula_sum            'C22 H21 N O4'
_chemical_formula_weight         363.40
_chemical_name_systematic
;
10-Phenyl-10<i>H</i>-phenoxazine-4,6-diol tetrahydrofuran monosolvate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.1170(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2694(3)
_cell_length_b                   21.1783(8)
_cell_length_c                   10.7050(4)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    99.99
_cell_measurement_theta_max      25.371
_cell_measurement_theta_min      3.268
_cell_volume                     1748.89(11)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
SAINT (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      99.99
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Quest CMOS Photon 100'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            27791
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.436
_diffrn_reflns_theta_min         3.267
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       plank
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3212
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0365
_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^)+(0.0442P)^2^+0.5498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0838
_refine_ls_wR_factor_ref         0.0897
_reflns_number_gt                2674
_reflns_number_total             3212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            pk4031sup1.cif
_cod_data_source_block           I
_cod_database_code               1559210
_cod_database_fobs_code          1559210
_shelx_estimated_absorpt_t_min   0.966
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              96656
_shelx_res_checksum              30921