5-{[(2-Hydroxyethyl)sulfanyl]methyl}quinolin-8-ol
Rbaa, Mohamed; Ramli, Youssef; Lakhrissi, Younes; Mague, Joel; Lakhrissi, Brahim; IUCrData 4 (2019) x190625–; doi:10.1107/S2414314619006254

data_1551017
_publ_section_title
;
 5-{[(2-Hydroxyethyl)sulfanyl]methyl}quinolin-8-ol
;
_journal_coeditor_code           VM4040
_journal_issue                   5
_journal_name_full               IUCrData
_journal_page_first              x190625
_journal_paper_doi               10.1107/S2414314619006254
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C12 H13 N O2 S'
_chemical_formula_moiety         'C12 H13 N O2 S'
_chemical_formula_sum            'C12 H13 N O2 S'
_chemical_formula_weight         235.29
_chemical_name_systematic
;
5-{[(2-Hydroxyethyl)sulfanyl]methyl}quinolin-8-ol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 91.6730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8362(7)
_cell_length_b                   11.7958(7)
_cell_length_c                   7.8459(5)
_cell_measurement_reflns_used    9809
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      29.2139
_cell_measurement_theta_min      2.4382
_cell_volume                     1094.96(12)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_data_collection
;
<i>APEX3</i> (Bruker, 2016)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2016)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2018/1</i> (Sheldrick, 2015<i>b</i>)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015<i>a</i>)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0251
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            33009
_diffrn_reflns_theta_full        29.200
_diffrn_reflns_theta_max         29.217
_diffrn_reflns_theta_min         1.721
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.279
_exptl_absorpt_correction_T_max  0.94
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thick plate'
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.231
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2961
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0317
_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^)+(0.0578P)^2^+0.4352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0912
_refine_ls_wR_factor_ref         0.0927
_reflns_number_gt                2797
_reflns_number_total             2961
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            vm4040sup1.cif
_cod_data_source_block           I
_cod_database_code               1551017
_cod_database_fobs_code          1551017
_shelx_estimated_absorpt_t_min   0.887
_shelx_estimated_absorpt_t_max   0.938
_shelx_hkl_checksum              92004
_shelx_res_checksum              97101