(1<i>R</i>,2<i>S</i>,4<i>S</i>,4a<i>S</i>,8<i>S</i>,8a<i>S</i>)-4-Hydroxy-8,8a-dimethyl-10-oxo-2,3,4,7,8,8a-hexahydro-1<i>H</i>-4a,1-(epoxymethano)naphthalen-2-yl acetate
Selaïmia-Ferdjani, Ouassila; Bidjou-Haiour, Chahra; Planchat, Aurelien; Pipelier, Muriel; Acta Crystallographica Section E 69 (2013) o938–o939; doi:10.1107/S1600536813013524

data_2237774
_publ_section_title
;
 (1<i>R</i>,2<i>S</i>,4<i>S</i>,4a<i>S</i>,8<i>S</i>,8a<i>S</i>)-4-Hydroxy-8,8a-dimethyl-10-oxo-2,3,4,7,8,8a-hexahydro-1<i>H</i>-4a,1-(epoxymethano)naphthalen-2-yl
 acetate
;
_journal_coeditor_code           BT6907
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o938
_journal_page_last               o939
_journal_paper_doi               10.1107/S1600536813013524
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H20 O5'
_chemical_formula_moiety         'C15 H20 O5'
_chemical_formula_sum            'C15 H20 O5'
_chemical_formula_weight         280.3
_chemical_name_systematic
;(1<i>R</i>,2<i>S</i>,4<i>S</i>,4a<i>S</i>,8<i>S</i>,8a<i>S</i>)-4-Hydroxy-8,8a-dimethyl-10-oxo-2,3,4,7,8,8a-hexahydro-1<i>H</i>-
4a,1-(epoxymethano)naphthalen-2-yl acetate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90
_cell_angle_beta                 115.958(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3312(10)
_cell_length_b                   7.1692(8)
_cell_length_c                   10.8502(6)
_cell_measurement_temperature    293
_cell_volume                     722.56(12)
_computing_cell_refinement       'EVALCCD (Duisenberg <i>et al.</i>, 2003)'
_computing_data_collection       '<i>COLLECT</i> (Nonius, 1998)'
_computing_data_reduction        '<i>COLLECT</i> (Nonius, 1998)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
'<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_refinement
'<i>JANA2006</i> (Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_computing_structure_solution    'SIR2004 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD, \f and \w frames'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12282
_diffrn_reflns_theta_full        28.1
_diffrn_reflns_theta_max         28.1
_diffrn_reflns_theta_min         6.53
_exptl_absorpt_coefficient_mu    0.096
_exptl_absorpt_correction_T_max  0.9718
_exptl_absorpt_correction_T_min  0.9668
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
'(<i>JANA2006</i>; Pet\<r\'i\<cek <i>et al.</i>, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_description       block
_exptl_crystal_F_000             300
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.12
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.84
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    77
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.0126
_refine_ls_shift/su_mean         0.0013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0025000002I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                2774
_reflns_number_total             3328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6907.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2237774
_cod_database_fobs_code          2237774