2-{(1<i>S</i>,2<i>S</i>,4a<i>R</i>,8<i>R</i>,8a<i>R</i>)-8-Hydroxy-4a,8-dimethyl-1-[(2<i>E</i>)-2-methylbut-2-enoyloxy]perhydronaphthalen-2-yl}acrylic acid from <i>Sclerorhachis platyrachis</i>
Kheyrabadi, Rasool; Habibi, Zohreh; Ng, Seik Weng; Acta Crystallographica Section E 67 (2011) o2699–; doi:10.1107/S1600536811037640

data_2231956
_publ_section_title
;
 2-{(1<i>S</i>,2<i>S</i>,4a<i>R</i>,8<i>R</i>,8a<i>R</i>)-8-Hydroxy-4a,8-dimethyl-1-[(2<i>E</i>)-2-methylbut-2-enoyloxy]perhydronaphthalen-2-yl}acrylic
 acid from <i>Sclerorhachis platyrachis</i>
;
_journal_coeditor_code           JH2330
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2699
_journal_paper_doi               10.1107/S1600536811037640
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C20 H30 O5'
_chemical_formula_moiety         'C20 H30 O5'
_chemical_formula_sum            'C20 H30 O5'
_chemical_formula_weight         350.44
_chemical_name_systematic
;
2-{(1<i>S</i>,2<i>S</i>,4a<i>R</i>,8<i>R</i>,8a<i>R</i>)-8-Hydroxy-
4a,8-dimethyl-1-[(2<i>E</i>)-2-methylbut-2-enoyloxy]decahydronaphthalen-
2-yl}acrylic acid
;
_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'
_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                 110.184(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.27180(10)
_cell_length_b                   19.0285(3)
_cell_length_c                   8.4530(2)
_cell_measurement_reflns_used    4968
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.06
_cell_measurement_theta_min      5.57
_cell_volume                     946.85(3)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type
'Agilent SuperNova Dual diffractometer with an Atlas detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  Mirror
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0147
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5962
_diffrn_reflns_theta_full        74.23
_diffrn_reflns_theta_max         74.23
_diffrn_reflns_theta_min         5.58
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.8719
_exptl_absorpt_correction_T_min  0.8719
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2010)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.191
_refine_diff_density_min         -0.131
_refine_ls_abs_structure_details 'Flack (1983), 1705 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(11)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     238
_refine_ls_number_reflns         3663
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0493P)^2^+0.1079P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                3635
_reflns_number_total             3663
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2330.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2231956
_cod_database_fobs_code          2231956