Brusatol
Hu, Shu-Zhi; Jin, Lu; Yu, Tong; Tian, Hai-Yan; Jiang, Ren-Wang; Acta Crystallographica Section E 68 (2012) o1592–o1593; doi:10.1107/S1600536812018582

data_2235271
_publ_section_title
;
 Brusatol
;
_journal_coeditor_code           VM2168
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1592
_journal_page_last               o1593
_journal_paper_doi               10.1107/S1600536812018582
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C26 H32 O11'
_chemical_formula_moiety         'C26 H32 O11'
_chemical_formula_sum            'C26 H32 O11'
_chemical_formula_weight         520.52
_chemical_name_common            brusatol
_chemical_name_systematic
;
brusatol
;
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_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                   6.71620(10)
_cell_length_b                   13.6796(2)
_cell_length_c                   25.9859(5)
_cell_measurement_reflns_used    2860
_cell_measurement_temperature    288(2)
_cell_measurement_theta_max      62.5475
_cell_measurement_theta_min      3.2280
_cell_volume                     2387.45(7)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2011)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2011)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2011)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      288(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Oxford Gemini S Ultra Sapphire CCD'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            4961
_diffrn_reflns_theta_full        62.64
_diffrn_reflns_theta_max         62.5475
_diffrn_reflns_theta_min         3.2280
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.955
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis PRO; Agilent, 2011)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.183
_refine_ls_abs_structure_details 'Flack (1983), 1167 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.07(19)
_refine_ls_extinction_coef       0.0070(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXTL (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         3380
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0463P)^2^+0.5393P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0827
_refine_ls_wR_factor_ref         0.0847
_reflns_number_gt                3182
_reflns_number_total             3380
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vm2168.cif
_cod_data_source_block           I
_cod_database_code               2235271
_cod_database_fobs_code          2235271