Crystal structure of 3β-[5-phenyl-(2E,4E)-penta-2,4-dienoyloxy]- olean-12-ene, C~41~H~58~O~2~, from Peltastes peltatus
Humberto, M. M. S.; Da Silva, V. R. M.; Sant'Ana, A. E. G.; De Simone, C. A.; Malta, V. R. S.; Pereira, M. A.; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 358–360; doi:

data_8101783
_publ_section_title
;
Crystal structure of 3\b-[5-phenyl-(2E,4E)-penta-2,4-dienoyloxy]-
olean-12-ene, C~41~H~58~O~2~, from Peltastes peltatus
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              358
_journal_page_last               360
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         'C41 H58 O2'
_chemical_formula_sum            'C41 H58 O2'
_chemical_formula_weight         582.87
_chemical_name_systematic
;
3\b-[5-phenyl-(2E,4E)-penta-2,4-dienoyloxy]-olean-12-ene
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 113.674(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.573(3)
_cell_length_b                   10.4527(13)
_cell_length_c                   14.159(2)
_cell_measurement_reflns_used    2708
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.028
_cell_measurement_theta_min      1.018
_cell_volume                     3466.3(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo/Scalepack (Otw & Minor, 1997)'
_computing_molecular_graphics    'Ortep3 (Farrugia, 1997)'
_computing_publication_material  'WinGX-Routine (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       phi/omega
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.1189
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4910
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         3.48
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.215
_refine_diff_density_min         -0.146
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         4910
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.1004
_refine_ls_R_factor_gt           0.0689
_refine_ls_shift/su_max          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^)+(0.0014P)^2^+2.6952P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1798
_reflns_number_gt                3557
_reflns_number_total             4910
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1537.cff
_cod_data_source_block           j33
_cod_original_cell_volume        3466.2(8)
_cod_original_sg_symbol_H-M      C121
_cod_database_code               8101783