(2SR,2'RS)-1,1,1-Trifluoro-2-(2-ethoxy-3,4-dihydro-2H-pyran-5-yl)-3-phenyl-2- propanol
Metwally, R. N.; Salem, E. E. -D. M.; El-Sagheer, A. H.; Mellor, J. M.; Coles, Simon J.; Crystal Structure Report Archive  (1999) 76–; doi:

data_1519211
_publ_section_title
;
 (2SR,2'RS)-1,1,1-Trifluoro-2-(2-ethoxy-3,4-dihydro-2H-pyran-5-yl)-3-phenyl-2-
 propanol
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              76
_journal_year                    1999
_chemical_formula_sum            'C16 H19 F3 O3'
_chemical_formula_weight         316.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                80.429(5)
_cell_angle_beta                 88.947(5)
_cell_angle_gamma                71.679(5)
_cell_formula_units_Z            4
_cell_length_a                   8.2480(7)
_cell_length_b                   10.7247(9)
_cell_length_c                   19.0148(18)
_cell_measurement_temperature    150(2)
_cell_volume                     1573.5(2)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    ORTEP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf Nonius KappaCCD area detector'
_diffrn_measurement_method       'Phi and Omega scans to fill Ewald sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1345
_diffrn_reflns_av_sigmaI/netI    0.1646
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            12744
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.9977
_exptl_absorpt_correction_T_min  0.9887
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SORTAV (Blessing, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_description       plate
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0130(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         4495
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1592
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.1165
_reflns_number_gt                2057
_reflns_number_total             4495
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-76.cif
_cod_data_source_block           99sot033
_cod_depositor_comments
;
Citation :
Metwally, R. N. and Salem, E. E. -D. M. and El-Sagheer, A. H. and 
Mellor, J. M. and Coles, Simon J. (1999) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/76)

More at:
http://ecrystals.chem.soton.ac.uk/76/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519211