data_3000444
loop_
_publ_author_name
'Rakovský, Erik'
'Hrobárik, Peter'
'Nociarová, Jela'
_journal_name_full               'To be published'
_chemical_formula_sum            'C12 H13 N O6 S'
_chemical_name_systematic
'3-(benzo[d]thiazol-2-yl)-3-hydroxypentanedioic acid monohydrate'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_length_a                   10.4693(3)
_cell_length_b                   9.8962(2)
_cell_length_c                   25.0515(7)
_cell_measurement_temperature    100
_cell_volume                     2595.49(12)
_diffrn_ambient_temperature      100
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_refine_ls_goodness_of_fit_ref   1.0564
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0808
_cod_database_code               3000444
_cod_hold_until_date             2023-10-25
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
