Product of a Paterno–Büchi reaction of pentafluorobenzaldehyde and 4-<i>tert</i>-butyl-1-acetoxycyclohexene
Brock, Carolyn Pratt; Lloyd, Michael A.; Sundar Vasudevan; Watt, David S.; Hiroyuki Morita; Acta Crystallographica Section C 50 (1994) 1345–1347; doi:10.1107/S0108270194001538

data_2009945
_publ_contact_author
;
                                 Prof. Carolyn P. Brock
                                 Department of Chemistry
                                 University of Kentucky
                                 Lexington, KY  40506-0055
                                 USA
;
_publ_section_title
;
 Product of a Paterno--B\"uchi reaction of pentafluorobenzaldehyde and
 4-<i>tert</i>-butyl-1-acetoxycyclohexene
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1345
_journal_page_last               1347
_journal_paper_doi               10.1107/S0108270194001538
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C19 H21 F5 O3'
_chemical_formula_sum            'C19 H21 F5 O3'
_chemical_formula_weight         392.36
_chemical_melting_point          356.1(10)
_chemical_name_systematic
;
1-acetoxy-4-tert-butyl-8-pentafluorophenyl-7-oxabicyclo[4.2.0]octane
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'created by C P Brock'
_cell_angle_alpha                101.310(7)
_cell_angle_beta                 92.588(9)
_cell_angle_gamma                91.661(8)
_cell_formula_units_Z            2
_cell_length_a                   6.2145(9)
_cell_length_b                   11.5961(9)
_cell_length_c                   12.8850(11)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      9.2
_cell_volume                     908.90(17)
_computing_cell_refinement       'CAD-4 Software (ENRAF-Nonius, 1988)'
_computing_data_collection       'CAD-4 Software (ENRAF-Nonius, 1988)'
_computing_data_reduction        'local program (Brock)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXTL/PC (Sheldrick, 1990)'
_computing_structure_solution    'SHELXTL/PC (Sheldrick, 1990)'
_diffrn_measurement_device       'ENRAF-Nonius CAD4-VAX diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4154
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.0
_diffrn_standards_decay_%        <0.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.123
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description
;
Laths elongated along a.  Major faces are {001};  edge faces are {011}.
;
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.17
_refine_diff_density_min         -0.20
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.72
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     244
_refine_ls_number_reflns         1157
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          1157
_reflns_number_total             4154
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            cr1119.cif
_cod_data_source_block           MORITA01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '82-84_C' was changed to '356.1(10)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '82-84_C' was changed to '356.1(10)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        908.9(2)
_cod_database_code               2009945