An orthorhombic polymorph of 2-(1,3,5-dithiazinan-5-yl)ethanol or MEA-dithiazine
Schultheiss, Nate; Holtsclaw, Jeremy; Zeller, Matthias; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022000342

data_2244007
_publ_section_title
;
 An orthorhombic polymorph of 2-(1,3,5-dithiazinan-5-yl)ethanol or
 MEA-dithiazine
;
_journal_coeditor_code           HB8010
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022000342
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C5 H11 N O S2'
_chemical_formula_moiety         'C5 H11 N O S2'
_chemical_formula_sum            'C5 H11 N O S2'
_chemical_formula_weight         165.27
_chemical_name_common            MEA-dithiazine
_chemical_name_systematic
;
2-(1,3,5-Dithiazinan-5-yl)ethanol
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     isomor
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.7160(11)
_cell_length_b                   8.9709(10)
_cell_length_c                   17.8577(17)
_cell_measurement_reflns_used    9354
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.9230
_cell_measurement_theta_min      3.0908
_cell_volume                     1556.5(3)
_computing_cell_refinement
;
SAINT (Bruker, 2019)
;
_computing_data_collection
;
APEX3 (Bruker, 2019)
;
_computing_data_reduction
;
SAINT (Bruker, 2019)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015),
<i>shelXle</i> (H\"ubschle et al., 2011)
;
_computing_structure_solution    'isomorphous replacement'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47635
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.953
_diffrn_reflns_theta_min         3.295
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.271
_refine_ls_extinction_coef       0.030(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2018/3 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     86
_refine_ls_number_reflns         2909
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0270
_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^)+(0.0313P)^2^+0.3838P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0694
_refine_ls_wR_factor_ref         0.0747
_reflns_number_gt                2378
_reflns_number_total             2909
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb8010sup1.cif
_cod_data_source_block           RT
_cod_database_code               2244007
_shelx_estimated_absorpt_t_min   0.789
_shelx_estimated_absorpt_t_max   0.848
_shelx_hkl_checksum              75098
_shelx_res_checksum              50771
_cod_database_fobs_code 2244007