Uran, Erik; Cotman, Andrej Emanuel; Lozinšek, Matic; IUCrData 10 (2025) x241249–; doi:10.1107/S2414314624012495

data_1573685
_journal_coeditor_code           HB4503
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x241249
_journal_paper_doi               10.1107/S2414314624012495
_journal_volume                  10
_journal_year                    2025
_chemical_formula_iupac          '4C13 H15 N3 O3 S, H2 O'
_chemical_formula_moiety         'C13 H15 N3 O3 S, 0.25(H2 O)'
_chemical_formula_sum            'C13 H15.5 N3 O3.25 S'
_chemical_formula_weight         297.84
_chemical_name_systematic
;
Methyl 2-amino-4-(morpholin-4-yl)benzo[<i>d</i>]thiazole-6-carboxylate
tetartohydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_cell_angle_alpha                75.3037(14)
_cell_angle_beta                 72.5571(13)
_cell_angle_gamma                71.7565(13)
_cell_formula_units_Z            8
_cell_length_a                   12.47742(16)
_cell_length_b                   15.1037(2)
_cell_length_c                   15.7031(2)
_cell_measurement_reflns_used    69685
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.7780
_cell_measurement_theta_min      2.9830
_cell_volume                     2639.28(6)
_computing_cell_refinement
;
CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)
;
_computing_data_collection
;
CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)
;
_computing_data_reduction
;
CrysAlisPro 1.171.43.93a (Rigaku OD, 2023)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009),
DIAMOND (Brandenburg, 2005), <i>Crystal Explorer 17</i> (Spackman <i>et
al.</i>,  2021)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009), publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> 1.5 (Bourhis et al., 2015)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, Eiger2 1M'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            114974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.155
_diffrn_reflns_theta_min         2.997
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.321
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.240
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2023)
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       plate
_exptl_crystal_F_000             1252
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.028
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.328
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     978
_refine_ls_number_reflns         10968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0307
_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^)+(0.0532P)^2^+0.8920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                10229
_reflns_number_total             10968
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb4503.cif
_cod_data_source_block           I
_cod_depositor_comments
;

2025-05-14
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        2639.29(7)
_cod_original_formula_moiety     '4(C13 H15 N3 O3 S), H2 O'
_cod_original_formula_sum        'C52 H62 N12 O13 S4'
_cod_original_formula_units_Z    2
_cod_original_formula_weight     1191.37
_cod_database_code               1573685
_shelx_estimated_absorpt_t_min   0.597
_shelx_estimated_absorpt_t_max   0.938
_shelx_hkl_checksum              70141
_shelx_res_checksum              91