2-(Octadecylsulfanyl)-1,3-thiazole
Muller II, Joseph E.; Osborn, Laura R.; Traver, Joseph R.; Hillesheim, Patrick C.; Zeller, Matthias; Mirjafari, Arsalan; IUCrData 5 (2020) x200170–; doi:10.1107/S2414314620001704

data_1557306
_publ_section_title
;
 2-(Octadecylsulfanyl)-1,3-thiazole
;
_journal_coeditor_code           BV4027
_journal_issue                   2
_journal_name_full               IUCrData
_journal_page_first              x200170
_journal_paper_doi               10.1107/S2414314620001704
_journal_volume                  5
_journal_year                    2020
_chemical_formula_iupac          'C21 H39 N S2'
_chemical_formula_moiety         'C21 H39 N S2'
_chemical_formula_sum            'C21 H39 N S2'
_chemical_formula_weight         369.65
_chemical_name_systematic
;
2-(Octadecylsulfanyl)-1,3-thiazole
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90.376(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.5457(6)
_cell_length_b                   9.1108(10)
_cell_length_c                   43.511(6)
_cell_measurement_reflns_used    9695
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      72.9486
_cell_measurement_theta_min      3.0403
_cell_volume                     2198.4(5)
_computing_cell_refinement
;
SAINT (Bruker, 2018)
;
_computing_data_collection
;
APEX3 (Bruker, 2018)
;
_computing_data_reduction
;
SAINT (Bruker, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009),
publCIF (Westrip, 2010) and
enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement
;
SHELXL2018 (Sheldrick, 2015, 2018) and
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest CMOS diffractometer with PhotonII charge-integrating pixel
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'laterally graded multilayer (Goebel) mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1129
_diffrn_reflns_av_unetI/netI     0.1361
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            20191
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.024
_diffrn_reflns_theta_min         2.031
_diffrn_source                   'I-mu-S microsource X-ray tube'
_diffrn_source_current           '1.0 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  0.2264
_exptl_absorpt_correction_T_min  0.0824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_description       plate
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.748
_refine_ls_abs_structure_details
;
Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         8140
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.047
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0967
_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^)+(0.1736P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2546
_refine_ls_wR_factor_ref         0.2630
_reflns_number_gt                7233
_reflns_number_total             8140
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4027sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2198.4(4)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1557306
_cod_database_fobs_code          1557306
_shelx_estimated_absorpt_t_min   0.721
_shelx_estimated_absorpt_t_max   0.958
_shelx_hkl_checksum              4550
_shelx_res_checksum              72400