1,1-Diphenyl-4-(thiophen-2-yl)but-3-yn-1-ol
Umaña, Christian A.; Pineda, Leslie W.; Cabezas, Jorge A.; IUCrData 3 (2018) x181616–; doi:10.1107/S2414314618016164

data_1550275
_publ_section_title
;
 1,1-Diphenyl-4-(thiophen-2-yl)but-3-yn-1-ol
;
_journal_coeditor_code           RZ4026
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x181616
_journal_paper_doi               10.1107/S2414314618016164
_journal_volume                  3
_journal_year                    2018
_chemical_formula_iupac          'C20 H16 O S'
_chemical_formula_moiety         'C20 H16 O S'
_chemical_formula_sum            'C20 H16 O S'
_chemical_formula_weight         304.39
_chemical_name_systematic
;
1,1-Diphenyl-4-(thiophen-2-yl)but-3-yn-1-ol
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 99.0420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   9.4240(4)
_cell_length_b                   16.0262(7)
_cell_length_c                   20.8913(10)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      24.9310
_cell_measurement_theta_min      2.5419
_cell_volume                     3116.0(2)
_computing_cell_refinement
;
SAINT (Bruker, 2017)
;
_computing_data_collection
;
APEX3 (Bruker, 2017)
;
_computing_data_reduction
;
SAINT (Bruker, 2017)
;
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006)
;
_computing_publication_material
;
APEX3 (Bruker, 2017) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_unetI/netI     0.1514
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6312
_diffrn_reflns_theta_full        25.39
_diffrn_reflns_theta_max         25.39
_diffrn_reflns_theta_min         2.53
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>, 2015)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.357
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         6312
_refine_ls_number_restraints     363
_refine_ls_restrained_S_all      1.016
_refine_ls_R_factor_all          0.1733
_refine_ls_R_factor_gt           0.0741
_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^)+(0.0291P)^2^+3.9930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1056
_refine_ls_wR_factor_ref         0.1367
_reflns_number_gt                3628
_reflns_number_total             6312
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            rz4026sup1.cif
_cod_data_source_block           I
_cod_database_code               1550275
_cod_database_fobs_code          1550275
_shelx_hkl_checksum              9324
_shelx_res_checksum              38717