High-resolution structural study on pyridin-3-yl ebselen and its N-methylated tosylate and iodide derivatives.
Xu, Ruyi; Fellowes, Thomas; White, Jonathan M.; Acta crystallographica. Section C, Structural chemistry 79 (2023) 43–51; doi:10.1107/S2053229623000062

data_2312682
_publ_section_title
;
 High-resolution structural study on pyridin-3-yl ebselen and its
 N-methylated tosylate and iodide derivatives.
;
_journal_coeditor_code           QZ3002
_journal_issue                   'Pt 2'
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_page_first              43
_journal_page_last               51
_journal_paper_doi               10.1107/S2053229623000062
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          'C12 H8 N2 O Se'
_chemical_formula_moiety         'C12 H8 N2 O Se'
_chemical_formula_sum            'C12 H8 N2 O Se'
_chemical_formula_weight         275.16
_chemical_name_systematic
;
2-(Pyridin-3-yl)-2,3-dihydro-1,2-benzoselenazol-3-one
;
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 103.5940(10)
_cell_angle_gamma                90
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_cell_length_a                   6.10870(10)
_cell_length_b                   14.2241(2)
_cell_length_c                   12.0630(2)
_cell_measurement_reflns_used    30338
_cell_measurement_temperature    100.0(2)
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_cell_volume                     1018.80(3)
_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_collection
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_data_reduction
;
CrysAlis PRO (Rigaku OD, 2020)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
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WinGX (Farrugia, 2012)
;
_computing_structure_refinement
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SHELXL2016 (Sheldrick, 2015<i>b</i>)
;
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SHELXT (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
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'Rigaku XtaLAB Synergy diffractometer with a Dualflex HyPix detector'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
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_diffrn_reflns_theta_min         2.864
_diffrn_source                   'micro-focus sealed X-ray tube'
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;
(CrysAlis PRO; Rigaku OD, 2020)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       plate
_exptl_crystal_F_000             544
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_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.049
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_refine_diff_density_min         -0.611
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_reflns         14308
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0308
_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^)+(0.0317P)^2^+0.1363P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
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