Absolute configuration of methyl isoeichlerialactone
Fun, Hoong-Kun; Joycharat, Nantiya; Voravuthikunchai, Supayang Piyawan; Chantrapromma, Suchada; Acta Crystallographica Section E 66 (2010) o1604–o1605; doi:10.1107/S1600536810018295

data_2226671
_publ_section_title
;
 Absolute configuration of methyl isoeichlerialactone
;
_journal_coeditor_code           SJ5002
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1604
_journal_page_last               o1605
_journal_paper_doi               10.1107/S1600536810018295
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C28 H44 O4, 0.56H2 O'
_chemical_formula_moiety         'C28 H44 O4, 0.56(H2 O)'
_chemical_formula_sum            'C28 H45.12 O4.56'
_chemical_formula_weight         454.68
_chemical_name_common
;
Methyl isoeichlerialactone 0.56-hydrate
;
_chemical_name_systematic
;
Methyl (3<i>S</i>,3a<i>R</i>,5a<i>R</i>,6<i>S</i>,7<i>S</i>,9a<i>R</i>,\
9b<i>R</i>)-6,9a,9b-trimethyl-3-[(<i>R</i>)-2-methyl-5-oxotetrahydrofuran-\
2-yl]-7-(prop-1-en-2-yl)dodecahydro-1<i>H</i>-cyclopenta[<i>a</i>]naphthalen-\
6-yl)propanoate 0.56-hydrate
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.2246(2)
_cell_length_b                   13.3872(4)
_cell_length_c                   26.1898(8)
_cell_measurement_reflns_used    3968
_cell_measurement_temperature    100
_cell_measurement_theta_max      62.99
_cell_measurement_theta_min      3.37
_cell_volume                     2533.00(13)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII DUO CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            52930
_diffrn_reflns_theta_full        62.99
_diffrn_reflns_theta_max         62.99
_diffrn_reflns_theta_min         3.37
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.621
_exptl_absorpt_correction_T_max  0.9690
_exptl_absorpt_correction_T_min  0.8176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.192
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             998.1
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.181
_refine_diff_density_min         -0.186
_refine_ls_abs_structure_details 'Flack (1983), 1634 Friedel pairs'
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         3968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_max_lt       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^)+(0.0559P)^2^+0.5383P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0987
_reflns_number_gt                3522
_reflns_number_total             3968
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj5002.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_database_code               2226671
_cod_database_fobs_code          2226671