(±)-<i>syn</i>-Isopropyl 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-hydroxy-3-methyl-2-(prop-1-ynyl)cyclopent-2-enecarboxylate
Gille, Annika; Schürmann, Markus; Preut, Hans; Hiersemann, Martin; Acta Crystallographica Section E 65 (2009) o1660–; doi:10.1107/S1600536809023162

data_2222340
_publ_section_title
;(+-)-<i>syn</i>-Isopropyl
 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-hydroxy-3-methyl-2-(prop-1-ynyl)cyclopent-2-enecarboxylate
;
_journal_coeditor_code           HG2521
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1660
_journal_paper_doi               10.1107/S1600536809023162
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C16 H18 F6 O4'
_chemical_formula_moiety         'C16 H18 F6 O4'
_chemical_formula_sum            'C16 H18 F6 O4'
_chemical_formula_weight         388.30
_chemical_name_systematic
;
(+-)-<i>syn</i>-Isopropyl 4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-1-hydroxy-
3-methyl-2-(prop-1-ynyl)cyclopent-2-enecarboxylate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.600(5)
_cell_angle_beta                 91.775(5)
_cell_angle_gamma                96.955(5)
_cell_formula_units_Z            2
_cell_length_a                   6.0166(4)
_cell_length_b                   11.9075(6)
_cell_length_c                   13.2798(8)
_cell_measurement_reflns_used    3408
_cell_measurement_temperature    173.0(10)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.68
_cell_volume                     912.03(10)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173.0(10)
_diffrn_detector_area_resol_mean 16.0560
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0503
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7349
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.68
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  0.9754
_exptl_absorpt_correction_T_min  0.9439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             400
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.288
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3175
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0599P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1062
_reflns_number_gt                2089
_reflns_number_total             3175
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hg2521.cif
_cod_data_source_block           I
_cod_database_code               2222340
_cod_database_fobs_code          2222340