2-{[(Dodecylsulfanyl)carbonothioyl]sulfanyl}-2-methylpropanoic acid: a chain of edge-fused <i>R</i>~2~^2^(8) and <i>R</i>~4~^4^(20) rings built from O—H···O and C—H···O hydrogen bonds
Zuluaga, Fabio; Grande, Carlos; Cobo, Justo; Glidewell, Christopher; Acta Crystallographica Section C 66 (2010) o627–o630; doi:10.1107/S0108270110044884

data_2017901
_publ_section_title
;
 2-{[(Dodecylsulfanyl)carbonothioyl]sulfanyl}-2-methylpropanoic acid: a
 chain of edge-fused <i>R</i>~2~^2^(8) and <i>R</i>~4~^4^(20) rings
 built from O---H&#x00B7;&#x00B7;&#x00B7;O and
 C---H&#x00B7;&#x00B7;&#x00B7;O hydrogen bonds
;
_journal_coeditor_code           SK3394
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o627
_journal_page_last               o630
_journal_paper_doi               10.1107/S0108270110044884
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C17 H32 O2 S3'
_chemical_formula_moiety         'C17 H32 O2 S3'
_chemical_formula_sum            'C17 H32 O2 S3'
_chemical_formula_weight         364.64
_chemical_name_systematic
;
2-{[(Dodecylsulfanyl)carbonothioyl]sulfanyl}-2-methylpropanoic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.69(3)
_cell_angle_beta                 84.73(5)
_cell_angle_gamma                68.34(4)
_cell_formula_units_Z            2
_cell_length_a                   6.775(4)
_cell_length_b                   6.924(3)
_cell_length_c                   22.815(9)
_cell_measurement_reflns_used    4515
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.70
_cell_volume                     988.5(9)
_computing_cell_refinement       'DIRAX/LSQ (Duisenberg <i>et al.</i>, 2000)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        'EVALCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker Nonius FR591 rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0760
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            22623
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.380
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.225
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.285
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0513
_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^)+(0.0547P)^2^+0.9482P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1151
_refine_ls_wR_factor_ref         0.1291
_reflns_number_gt                2727
_reflns_number_total             3689
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk3394.cif
_cod_data_source_block           I
_cod_database_code               2017901
_cod_database_fobs_code          2017901