Guanidinium 2-(myristoylsulfanyl)ethanesulfonate
Monillas, Elizabeth S.; Monillas, Wesley H.; Sirianni, Eric R.; Yap, Glenn P. A.; Theopold, Klaus H.; Acta Crystallographica Section E 67 (2011) o3257–; doi:10.1107/S1600536811046472

data_2233041
_publ_section_title
;
 Guanidinium 2-(myristoylsulfanyl)ethanesulfonate
;
_journal_coeditor_code           ZJ2033
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3257
_journal_paper_doi               10.1107/S1600536811046472
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C H6 N3 +, C16 H31 O4 S2 -'
_chemical_formula_moiety         'C H6 N3 +, C16 H31 O4 S2 -'
_chemical_formula_sum            'C17 H37 N3 O4 S2'
_chemical_formula_weight         411.62
_chemical_melting_point          326
_chemical_name_common
;
Guanidinium 2-(myristoylsulfanyl)ethanesulfonate
;
_chemical_name_systematic
;
Guanidinium 2-(tetradecanoylsulfanyl)ethanesulfonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.851(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.185(13)
_cell_length_b                   7.370(4)
_cell_length_c                   12.663(7)
_cell_measurement_reflns_used    4043
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.65
_cell_volume                     2300(2)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 836.6
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       \w
_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  0.0850
_diffrn_reflns_av_sigmaI/netI    0.1123
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18707
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.36
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_T_max  0.9974
_exptl_absorpt_correction_T_min  0.9381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.393
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5688
_refine_ls_number_restraints     83
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.1683
_refine_ls_R_factor_gt           0.0816
_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^)+(0.1000P)^2^+2.2088P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2086
_refine_ls_wR_factor_ref         0.2470
_reflns_number_gt                2763
_reflns_number_total             5688
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zj2033.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233041
_cod_database_fobs_code          2233041