Bonvalotidine A acetone solvate from <i>Delphinium bonvalotii</i> Franch
Li, Shu-Hua; Chen, Feng-Zheng; Acta Crystallographica Section E 66 (2010) o3319–; doi:10.1107/S1600536810047562

data_2228602
_publ_section_title
;
 Bonvalotidine A acetone solvate from <i>Delphinium bonvalotii</i>
 Franch
;
_journal_coeditor_code           XU5072
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3319
_journal_paper_doi               10.1107/S1600536810047562
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C27 H41 N O8, C3 H6 O'
_chemical_formula_moiety         'C27 H41 N O8, C3 H6 O'
_chemical_formula_sum            'C30 H47 N O9'
_chemical_formula_weight         565.69
_chemical_name_common            'Bonvalotidine A acetone solvate'
_chemical_name_systematic
;
5,6\b-dihydroxy-1\a,14\a,16\b-trimethoxy-4-methyl-7\b,8-methylenedioxy-
20-ethylaconitan-6-yl acetate acetone monosolvate
;
_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                   8.4260(8)
_cell_length_b                   9.5546(7)
_cell_length_c                   35.237(3)
_cell_measurement_reflns_used    6568
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      3.1
_cell_volume                     2836.8(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    '<i>OLEX2</i> (Dolomanov <i>et al.</i> 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w scan'
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0245
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            9839
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         3.15
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.692
_refine_diff_density_min         -0.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         2930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0438P)^2^+2.2374P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1023
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                2690
_reflns_number_total             2930
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu5072.cif
_cod_data_source_block           I
_cod_database_code               2228602
_cod_database_fobs_code          2228602