Enzyme-catalysed synthesis and reactions of benzene oxide/oxepine derivatives of methyl benzoates
Boyd, Derek R.; Sharma, Narain D.; Harrison, John S.; Malone, John. F.; McRoberts, W. Colin; Hamilton, John T. G.; Harper, David B.; Organic & Biomolecular Chemistry 6 (2008) 1251–1259; doi:10.1039/b718375e

data_7150864
_publ_section_title
;
 Enzyme-catalysed synthesis and reactions of benzene oxide/oxepine
 derivatives of methyl benzoates
;
_journal_issue                   7
_journal_name_full               'Organic &amp;  Biomolecular Chemistry'
_journal_page_first              1251
_journal_page_last               1259
_journal_paper_doi               10.1039/b718375e
_journal_volume                  6
_journal_year                    2008
_chemical_formula_moiety         'C17 H12 F3 N3 O5'
_chemical_formula_sum            'C17 H12 F3 N3 O5'
_chemical_formula_weight         395.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.310(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.584(3)
_cell_length_b                   10.448(3)
_cell_length_c                   14.677(4)
_cell_measurement_temperature    150(2)
_cell_volume                     1623.0(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.828
_diffrn_measured_fraction_theta_max 0.828
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/netI    0.0451
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4219
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.143
_exptl_absorpt_correction_T_max  0.9915
_exptl_absorpt_correction_T_min  0.9373
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.618
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'large blocks'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.668
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         2371
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0719
_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^)+(0.1413P)^2^+1.2930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2173
_refine_ls_wR_factor_ref         0.2330
_reflns_number_gt                1828
_reflns_number_total             2371
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b718375e.txt
_cod_data_source_block           8
_cod_original_cell_volume        1623.1(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7150864