A stereoisomer of bharangin triacetate
Ravikumar, K.; Sridhar, B.; Marthanda Murthy, M.; Acta Crystallographica Section E 61 (2005) o687–o689; doi:10.1107/S1600536805004617

data_2205216
_publ_section_title
;
 A stereoisomer of bharangin triacetate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o687
_journal_page_last               o689
_journal_paper_doi               10.1107/S1600536805004617
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C26 H32 O8'
_chemical_formula_moiety         'C26 H32 O8'
_chemical_formula_sum            'C26 H32 O8'
_chemical_formula_weight         472.52
_chemical_name_common            'Bharangin triacetate'
_chemical_name_systematic
;
6,10-bis(acetyloxy)-8-isopropyl-4,4,11a-trimethyl-2-oxo-2,3,4,6,11,11a-
hexahydrobenzo[5,6]cyclohepta[1,2-b]pyran-9-yl acetate
;
_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                   8.1986(5)
_cell_length_b                   14.0252(9)
_cell_length_c                   23.4820(10)
_cell_measurement_reflns_used    5772
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.55
_cell_measurement_theta_min      2.49
_cell_volume                     2700.1(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_device_type  'CCD Area Detector'
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0192
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19633
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         1.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.301
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         2719
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0596
_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^)+(0.0888P)^2^+1.0606P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                2554
_reflns_number_total             2719
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt6602.cif
_cod_data_source_block           III
_cod_database_code               2205216
_cod_database_fobs_code          2205216