(1<i>S</i>,2<i>S</i>)-2-[(<i>S</i>)-2,2,2-Trifluoro-1-hydroxyethyl]-1-tetralol
Radan, Kristian; Cotman, Andrej Emanuel; Lozinšek, Matic; IUCrData 8 (2023) x230217–; doi:10.1107/S2414314623002171

data_1568673
_publ_section_title
;
 (1<i>S</i>,2<i>S</i>)-2-[(<i>S</i>)-2,2,2-Trifluoro-1-hydroxyethyl]-1-tetralol
;
_journal_coeditor_code           TK4089
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x230217
_journal_paper_doi               10.1107/S2414314623002171
_journal_volume                  8
_journal_year                    2023
_chemical_absolute_configuration ad
_chemical_formula_iupac          'C12 H13 F3 O2'
_chemical_formula_moiety         'C12 H13 F3 O2'
_chemical_formula_sum            'C12 H13 F3 O2'
_chemical_formula_weight         246.22
_chemical_name_common
(1<i>S</i>,2<i>S</i>)-2-[(<i>S</i>)-2,2,2-Trifluoro-1-hydroxyethyl]-1-tetralol
_chemical_name_systematic
(1<i>S</i>,2<i>S</i>)-2-[(<i>S</i>)-2,2,2-Trifluoro-1-hydroxyethyl]-1,2,3,4-tetrahydronaphthalen-1-ol
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.75558(10)
_cell_length_b                   9.02843(10)
_cell_length_c                   15.5656(2)
_cell_measurement_reflns_used    29238
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.6470
_cell_measurement_theta_min      2.8500
_cell_volume                     1089.91(2)
_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
;
Olex2 (Dolomanov <i>et al.</i>,  2009), publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL2019/2</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> (Dolomanov <i>et al.</i>,  2009)
;
_diffrn_ambient_temperature      99.99(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 1.000
_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  0.0532
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            38720
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.130
_diffrn_reflns_theta_min         5.665
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.170
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2022)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_description       cube
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.083
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.056
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.170
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 929 quotients
[(<i>I</i>^+^)--(<i>I</i>^--^)]/[(<i>I</i>^+^)+(<i>I</i>^--^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.06(5)
_refine_ls_extinction_coef       0.0016(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL-2019/2 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0291
_refine_ls_R_factor_gt           0.0288
_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^)+(0.0325P)^2^+0.4546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0725
_refine_ls_wR_factor_ref         0.0727
_reflns_number_gt                2255
_reflns_number_total             2273
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            tk4089.cif
_cod_data_source_block           I
_cod_original_cell_volume        1089.92(2)
_cod_database_code               1568673
_shelx_estimated_absorpt_t_min   0.909
_shelx_estimated_absorpt_t_max   0.937
_shelx_hkl_checksum              40883
_shelx_res_checksum              69927