2-(3-Methyl-5-thioxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)acetic acid
Kruszynski, Rafal; Trzesowska, Agata; Przybycin, Magdalena; Gil, Kamil; Dobosz, Maria; Acta Crystallographica Section E 63 (2007) o4378–o4378; doi:10.1107/S1600536807051185

data_2215813
_publ_section_title
;
 2-(3-Methyl-5-thioxo-4,5-dihydro-1<i>H</i>-1,2,4-triazol-4-yl)acetic
 acid
;
_journal_coeditor_code           BT2545
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4378
_journal_page_last               o4378
_journal_paper_doi               10.1107/S1600536807051185
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C5 H7 N3 O2 S'
_chemical_formula_moiety         'C5 H7 N3 O2 S'
_chemical_formula_sum            'C5 H7 N3 O2 S'
_chemical_formula_weight         173.20
_chemical_name_systematic
;
2-(3-Methyl-5-thioxo-4,5-dihydro-1H-1,2,4-triazol-4-yl)acetic acid
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   direct
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.250(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.1706(3)
_cell_length_b                   9.4818(6)
_cell_length_c                   15.6763(9)
_cell_measurement_reflns_used    99
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      2
_cell_volume                     758.56(8)
_computing_cell_refinement       'KM-4 Software (Kuma, 1993)'
_computing_data_collection       'KM-4 Software (Kuma, 1993)'
_computing_data_reduction
;
DATAPROC (Ga\/ldecki <i>et al.</i>,  1998)
;
_computing_molecular_graphics
;
XP in SHELXTL/PC (Sheldrick, 1990b) and ORTEP-3 for Windows
(Version 1.062; Farrugia, 1997)
;
_computing_publication_material
;
SHELXL97 (Sheldrick, 1997) and PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990a)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Kuma KM-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1354
_diffrn_reflns_theta_full        25.08
_diffrn_reflns_theta_max         25.08
_diffrn_reflns_theta_min         3.40
_diffrn_standards_decay_%        2.12
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(X-RED; Stoe & Cie, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.157
_refine_diff_density_min         -0.240
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         1354
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0468P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                1108
_reflns_number_total             1354
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt2545.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215813
_cod_database_fobs_code          2215813