Salvireptanolide
Toscano, R.A.; Sanchez, A.A.; Esquivel, B.; Esquivel, O.; Rodriguez-Hahn, L.; Acta Crystallographica Section C 50 (1994) 1794–1796; doi:10.1107/S0108270194000181

data_2010178
_publ_section_title
;
 Salvireptanolide
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1794
_journal_page_last               1796
_journal_paper_doi               10.1107/S0108270194000181
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C20 H18 O6'
_chemical_formula_weight         354.36
_chemical_name_systematic
;(7R,8S,9R)-5,6-seco-neo-clerodane-1,3,5(10),13(16),14-pentaene-12-oxo-15,
16-epoxy-18,19;20(7)-diolide
;
_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'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.439(3)
_cell_length_b                   12.979(4)
_cell_length_c                   13.773(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      16.6
_cell_measurement_theta_min      4.69
_cell_volume                     1687.3(10)
_diffrn_measurement_device       'Nicolet P3F'
_diffrn_measurement_method       2\q-\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.035
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1261
_diffrn_reflns_theta_max         52.4
_diffrn_standards_decay_%        +-3
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.82
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.43
_refine_ls_extinction_coef       2.68(4)
_refine_ls_extinction_method     'Larson (1967)'
_refine_ls_goodness_of_fit_obs   1.08
_refine_ls_hydrogen_treatment    'H atoms refined using a riding model'
_refine_ls_number_parameters     237
_refine_ls_number_reflns         1115
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'weighting scheme: counting statistics'
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1115
_reflns_number_total             1136
_reflns_observed_criterion       I>2.5\s(I)
_cod_data_source_file            hh1055.cif
_cod_data_source_block           hh1055_structure_1_of_1
_cod_original_cell_volume        1687.2(5)
_cod_database_code               2010178