(2a<i>R</i>*,5<i>S</i>*,6a<i>S</i>*,8a<i>S</i>*,<i>E</i>)-Ethyl 5-hydroxy-7,7,8a-trimethyl-8-oxo-2,2a,6,6a,7,8,8a,8b-octahydro-1<i>H</i>-pentaleno[1,6-<i>bc</i>]oxepine-4-carboxylate
Mehta, Goverdhan; Kumar, C. S. Ananda; Sen, Saikat; Acta Crystallographica Section E 68 (2012) o3392–o3393; doi:10.1107/S1600536812046776

data_2236851
_publ_section_title
;
 (2a<i>R</i>*,5<i>S</i>*,6a<i>S</i>*,8a<i>S</i>*,<i>E</i>)-Ethyl
 5-hydroxy-7,7,8a-trimethyl-8-oxo-2,2a,6,6a,7,8,8a,8b-octahydro-1<i>H</i>-pentaleno[1,6-<i>bc</i>]oxepine-4-carboxylate
;
_journal_coeditor_code           DS2220
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3392
_journal_page_last               o3393
_journal_paper_doi               10.1107/S1600536812046776
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C17 H24 O5'
_chemical_formula_moiety         'C17 H24 O5'
_chemical_formula_structural     'C17 H24 O5'
_chemical_formula_sum            'C17 H24 O5'
_chemical_formula_weight         308.36
_chemical_name_systematic
;
(2a<i>R</i>*,5<i>S</i>*,6a<i>S</i>*,8a<i>S</i>*,<i>E</i>)-Ethyl
5-hydroxy-7,7,8a-trimethyl-8-oxo-2,2a,6,6a,7,8,8a,8b-octahydro-1<i>H</i>-
pentaleno[1,6-<i>bc</i>]oxepine-4-carboxylate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.447(5)
_cell_length_b                   18.454(14)
_cell_length_c                   21.735(15)
_cell_measurement_reflns_used    939
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      19.48
_cell_measurement_theta_min      2.81
_cell_volume                     3388(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_sigmaI/netI    0.0663
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14606
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.9826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.174
_refine_diff_density_min         -0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.885
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         3153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.1432
_refine_ls_R_factor_gt           0.0532
_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^)+(0.0717P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1485
_reflns_number_gt                1408
_reflns_number_total             3153
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ds2220.cif
_cod_data_source_block           I
_cod_database_code               2236851
_cod_database_fobs_code          2236851