Enzyme-catalyzed rearrangement of a diepoxy-germacrane compound into a new 7-epi-eudesmane derivative
García-Granados, A.; Gutiérrez, M.C.; Martínez, A.; Rivas, F.; Journal of Organic Chemistry 70 (2005) 338–341; doi:10.1021/jo048783k

data_4020015
_publ_section_title
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Enzyme-catalyzed rearrangement of a diepoxy-germacrane compound into a new
7-epi-eudesmane derivative
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              338
_journal_page_last               341
_journal_paper_doi               10.1021/jo048783k
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C21 H34 O7, H2 O'
_chemical_formula_sum            'C21 H36 O8'
_chemical_formula_weight         416.5
_chemical_name_systematic
;
3B,8A,9B-TRIACETOXY-4A-HYDROXY-7-EPI-EUDESMANE
;
_space_group_IT_number           1
_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                108.41(1)
_cell_angle_beta                 96.90(1)
_cell_angle_gamma                92.79(1)
_cell_formula_units_Z            1
_cell_length_a                   6.589(1)
_cell_length_b                   8.452(1)
_cell_length_c                   10.757(1)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.48
_cell_measurement_theta_min      4.74
_cell_volume                     561.9(1)
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4007
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.02
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.862
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'short prism'
_exptl_crystal_F_000             226
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_ls_abs_structure_details 'Flack H D (1999), Acta Cryst. A55, 908-915'
_refine_ls_abs_structure_Flack   0.00(8)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4007
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1666P)^2^+0.0202P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1532
_reflns_number_gt                3723
_reflns_number_total             4007
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
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_cod_database_code               4020015