(<i>S</i>)-2-[(<i>S</i>)-2,2,2-Tri-fluoro-1-hy-droxy-eth-yl]-1-tetra-lone.
Motaln, Klemen; Cotman, Andrej Emanuel; Lozinšek, Matic; IUCrData 8 (2023) x221209–; doi:10.1107/S2414314622012093

data_1569788
_publ_section_title
;
 (<i>S</i>)-2-[(<i>S</i>)-2,2,2-Tri-fluoro-1-hy-droxy-eth-yl]-1-tetra-lone.
;
_journal_coeditor_code           WM4178
_journal_issue                   'Pt 1'
_journal_name_full               IUCrData
_journal_page_first              x221209
_journal_paper_doi               10.1107/S2414314622012093
_journal_volume                  8
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C12 H11 F3 O2'
_chemical_formula_moiety         'C12 H11 F3 O2'
_chemical_formula_sum            'C12 H11 F3 O2'
_chemical_formula_weight         244.21
_chemical_name_systematic
;
(<i>S</i>)-2-[(<i>S</i>)-2,2,2-Trifluoro-1-hydroxyethyl]-1-tetralone
;
_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   difmap
_atom_sites_solution_primary     iterative
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.8459(13)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   8.23147(11)
_cell_length_b                   7.16385(9)
_cell_length_c                   9.24494(14)
_cell_measurement_reflns_used    11151
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.9280
_cell_measurement_theta_min      4.8180
_cell_volume                     540.062(13)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2022)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009), DIAMOND (Brandenburg,
2005)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL (Sheldrick, 2015)
;
_computing_structure_solution
;
SUPERFLIP  (Palatinus & Chapuis, 2007; Palatinus & van der Lee,
2008;
Palatinus <i>et al.</i>,  2012)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy-S, Dualflex, Eiger2 R CdTe 1M'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0133
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13577
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.000
_diffrn_reflns_theta_min         4.829
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.181
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.832
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       irregular
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.156
_exptl_crystal_size_mid          0.099
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.138
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 976 quotients
[(<i>I</i>^+^)--(<i>I</i>^--^)]/[(<i>I</i>^+^)+(<i>I</i>^--^)]
(Parsons <i>et al.</i>, 2013)
;
_refine_ls_abs_structure_Flack   -0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2210
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0215
_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^)+(0.0312P)^2^+0.0761P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0559
_reflns_number_gt                2186
_reflns_number_total             2210
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm4178.cif
_cod_data_source_block           I
_cod_database_code               1569788
_shelx_estimated_absorpt_t_min   0.837
_shelx_estimated_absorpt_t_max   0.920
_shelx_hkl_checksum              31312
_shelx_res_checksum              17119