3β-Acetoxy-12α-chloro-<small>D</small>-friedooleanan-28,14β-olide
Froelich, Anna; Kowiel, Marcin; Bednarczyk-Cwynar, Barbara; Zaprutko, Lucjusz; Gzella, Andrzej K.; Acta Crystallographica Section E 67 (2011) o679–; doi:10.1107/S160053681100585X

data_2229334
_publ_section_title
;
 3\b-Acetoxy-12\a-chloro-<small>D</small>-friedooleanan-28,14\b-olide
;
_journal_coeditor_code           BT5473
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o679
_journal_paper_doi               10.1107/S160053681100585X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C32 H49 Cl O4'
_chemical_formula_moiety         'C32 H49 Cl O4'
_chemical_formula_sum            'C32 H49 Cl O4'
_chemical_formula_weight         533.16
_chemical_name_common
;
3\b-acetoxy-12\a-chloro-14\a-izooleanano-28,14\a-olide
;
_chemical_name_systematic
;
3\b-acetoxy-12\a-chloro-D-friedooleanano-28,14\b-olide
;
_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                 90.6210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.1022(2)
_cell_length_b                   6.64810(10)
_cell_length_c                   15.2632(2)
_cell_measurement_reflns_used    7077
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      73.66
_cell_measurement_theta_min      2.89
_cell_volume                     1430.88(4)
_computing_cell_refinement
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_collection
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_data_reduction
;
CrysAlis PRO (Oxford Diffraction, 2007)
;
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
WinGX (Farrugia, 1999) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 10.5357
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type
'Oxford Diffraction SuperNova Single source at offset Atlas'
_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  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10416
_diffrn_reflns_theta_full        73.83
_diffrn_reflns_theta_max         73.83
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    1.449
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45149
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Oxford Diffraction, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             580
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.354
_refine_ls_abs_structure_details 'Flack (1983), 2413 Friedel pairs'
_refine_ls_abs_structure_Flack   0.024(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         5530
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0429
_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^)+(0.0742P)^2^+0.2024P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1175
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                5337
_reflns_number_total             5530
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5473.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2229334
_cod_database_fobs_code          2229334