data_3000329
loop_
_publ_author_name
'Balandis, Benas'
'Simkunas, Tomas'
'Paketuryte-Latve, Vaida'
'Michailoviene, Vilma'
'Mickeviciute, Aurelija'
'Manakova, Elena'
'Grazulis, Saulius'
'Belyakov, Sergey'
'Mickevicius, Vytautas'
'Zubriene, Asta'
'Matulis, Daumantas'
_journal_name_full               'To be published in Bioorganic Chemistry'
_chemical_formula_sum            'C15 H20 N4 O4 S'
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 90.225(5)
_cell_angle_gamma                90
_cell_length_a                   6.3014(4)
_cell_length_b                   33.434(2)
_cell_length_c                   8.0210(5)
_cell_measurement_temperature    170.0(2)
_cell_volume                     1689.86(18)
_diffrn_ambient_temperature      170.0(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_R_factor_all          0.1519
_refine_ls_R_factor_gt           0.1465
_refine_ls_wR_factor_gt          0.3488
_refine_ls_wR_factor_ref         0.35
_cod_database_code               3000329
_cod_hold_until_date             2022-07-01
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
? ? ? ?
