A new triterpene of <i>Miconia macrothyrsa</i> leaves: 28-carboxy-3-oxoolean-12-en-21α-yl acetate
Diniz, Renata; Vidigal, Maria C. S.; Raslan, Délio S.; Fernandes, Nelson G.; Acta Crystallographica Section E 62 (2006) o4891–o4893; doi:10.1107/S1600536806040281

data_2211069
_publ_section_title
;
 A new triterpene of <i>Miconia macrothyrsa</i> leaves:
 28-carboxy-3-oxoolean-12-en-21\a-yl acetate
;
_journal_coeditor_code           IS2067
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4891
_journal_page_last               o4893
_journal_paper_doi               10.1107/S1600536806040281
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C32 H48 O5'
_chemical_formula_moiety         'C32 H48 O5'
_chemical_formula_sum            'C32 H48 O5'
_chemical_formula_weight         512.7
_chemical_melting_point          283
_chemical_name_systematic
;
21-\a-acetoxy-3-oxo-olean-12-en-28-oic acid
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.3696(2)
_cell_length_b                   18.6464(6)
_cell_length_c                   20.8708(7)
_cell_measurement_reflns_used    78
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      20.0
_cell_volume                     2867.99(15)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1996)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.001
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            5957
_diffrn_reflns_reduction_process SHELX
_diffrn_reflns_theta_full        0.50
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.060
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4656
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_restrained_S_obs      1.035
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0550
_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^)+(0.075P)^2^+0.3781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1468
_refine_ls_wR_factor_ref         0.1273
_reflns_number_gt                3621
_reflns_number_total             4656
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2067.cif
_cod_data_source_block           I
_cod_database_code               2211069
_cod_database_fobs_code          2211069