Two diastereoisomers of 1-(10-trifluoromethyl-11,12-dioxatetracyclo[6.2.1.1^3,6^.0^2,7^]dodeca-4,9-dien-9-yl)ethyl phenylacetate, C~21~H~19~F~3~O~4~: members of a series of adducts generated by repeated Diels–Alder cycloaddition of furan to 5,5,5-trifluoropent-3-yn-2-yl phenylacetate
Barlow, M. G.; Pritchard, R. G.; Tajammal, S.; Tipping, A. E.; Acta Crystallographica Section C 49 (1993) 2151–2153; doi:10.1107/S0108270193007668

data_2001180
_publ_section_title
;Two diastereoisomers of
 1-(10-trifluoromethyl-11,12-dioxatetracyclo[6.2.1.1^3,6^.0^2,7^]dodeca-4,9-dien-9-yl)ethyl
 phenylacetate, C~21~H~19~F~3~O~4~: members of a series of adducts generated
 by repeated Diels--Alder cycloaddition of furan to
 5,5,5-trifluoropent-3-yn-2-yl phenylacetate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2151
_journal_page_last               2153
_journal_paper_doi               10.1107/S0108270193007668
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C21 H19 F3 O4'
_chemical_formula_sum            'C21 H19 F3 O4'
_chemical_formula_weight         392.37
_chemical_melting_point          366
_chemical_name_systematic
;(+-)(1R,2S,3R,6S,7R,8S,13S)-9-[(phenylacetoxy)ethyl]-10-trifluoromethyl-
11,12-dioxatetracyclo [6.2.1.1.^3,6^0^2,7^]deca-4,9-diene
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.8700(10)
_cell_length_b                   13.845(2)
_cell_length_c                   22.664(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      17.36
_cell_measurement_theta_min      11.36
_cell_volume                     1841.9(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'TEXSAN: PROCESS (MSC)'
_computing_molecular_graphics    'TEXSAN: ORTEPII (Johnson)'
_computing_publication_material  'TEXSAN: FINISH (MSC)'
_computing_structure_refinement  'TEXSAN: LS (MSC)'
_computing_structure_solution    'TEXSAN: MITHRIL (Gilmore)'
_diffrn_ambient_temperature      296
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       '\w/2-\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.40
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1776
_diffrn_reflns_theta_max         23.9293
_diffrn_reflns_theta_min         0
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.1102
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       plate
_exptl_crystal_F_000             816.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_refine_diff_density_max         -0.29936
_refine_diff_density_min         0.26681
_refine_ls_abs_structure_details
'Mo anomolous component too low for absolute configuration determinations'
_refine_ls_extinction_method     'not applied'
_refine_ls_goodness_of_fit_obs   1.954
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         866
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0689
_refine_ls_shift/esd_max         0.0016
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0349
_reflns_number_observed          866
_reflns_number_total             1719
_reflns_observed_criterion       F>3\sF
_cod_data_source_file            hu1033.cif
_cod_data_source_block           U152
_cod_original_cell_volume        1841.9(7)
_cod_original_sg_symbol_H-M      'P 21 21 21             '
_cod_database_code               2001180