2-(Ethoxycarbonothioylthio)propanoic acid
Eyer, Lukas N.; McAdam, C. John; Simpson, Jim; IUCrData 2 (2017) x171035–; doi:10.1107/S2414314617010355

data_1546555
_publ_section_title
;
 2-(Ethoxycarbonothioylthio)propanoic acid
;
_journal_coeditor_code           HG4023
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x171035
_journal_paper_doi               10.1107/S2414314617010355
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C6 H10 O3 S2'
_chemical_formula_moiety         'C6 H10 O3 S2'
_chemical_formula_sum            'C6 H10 O3 S2'
_chemical_formula_weight         194.26
_chemical_name_systematic
;
2-(Ethoxycarbonothioylthio)propanoic acid
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                67.300(4)
_cell_angle_beta                 85.900(4)
_cell_angle_gamma                74.068(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4093(4)
_cell_length_b                   7.9779(3)
_cell_length_c                   8.6250(3)
_cell_measurement_reflns_used    4826
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.2900
_cell_measurement_theta_min      5.5370
_cell_volume                     451.93(4)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2014)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2014)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015b), enCIFer (Allen <i>et al.</i>,
2004),
PLATON (Spek, 2009), publCIF (Westrip, 2010) and WinGX
(Farrugia, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b) and TITAN (Hunter & Simpson, 1999)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.1725
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6643
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.284
_diffrn_reflns_theta_min         5.564
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.044
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             204
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.619
_refine_diff_density_min         -0.604
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     115
_refine_ls_number_reflns         1875
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0485
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0828P)^2^+0.2987P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1253
_refine_ls_wR_factor_ref         0.1280
_reflns_number_gt                1766
_reflns_number_total             1875
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hg4023sup1.cif
_cod_data_source_block           I
_cod_database_code               1546555
_cod_database_fobs_code          1546555
_shelx_estimated_absorpt_t_min   0.313
_shelx_estimated_absorpt_t_max   0.632
_shelx_hkl_checksum              24639
_shelx_res_checksum              93564