3-Deoxyaconitine from the root of <i>Aconitum Carmichaeli</i> Debx.
Gao, Feng; Zhu, Shou-An; Xiong, Shi-Jun; Acta Crystallographica Section E 66 (2010) o1342–; doi:10.1107/S1600536810016922

data_2226340
_publ_section_title
;
 3-Deoxyaconitine from the root of <i>Aconitum Carmichaeli</i> Debx.
;
_journal_coeditor_code           XU2759
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1342
_journal_paper_doi               10.1107/S1600536810016922
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C34 H47 N O10'
_chemical_formula_moiety         'C34 H47 N O10'
_chemical_formula_sum            'C34 H47 N O10'
_chemical_formula_weight         629.73
_chemical_name_common            3-Deoxyaconitine
_chemical_name_systematic
;
8\b-acetoxy-14\a-benzoyloxy-<i>N</i>-ethyl-13\b,15\a-dihydroxy-1\a,6\a,16\b-
trimethoxy-4\b-methoxymethyleneaconitane
;
_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                   12.039(3)
_cell_length_b                   15.805(4)
_cell_length_c                   17.320(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      7.57
_cell_measurement_theta_min      4.32
_cell_volume                     3295.6(13)
_computing_cell_refinement       'DIFRAC (Flack <i>et al.</i>,  1992)'
_computing_data_collection       'DIFRAC (Flack <i>et al.</i>,  1992)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>,  1989)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0059
_diffrn_reflns_av_sigmaI/netI    0.0530
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -2
_diffrn_reflns_number            3323
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        3.263
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.641
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     395
_refine_ls_number_reflns         3317
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.1547
_refine_ls_R_factor_gt           0.0756
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1607P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2454
_reflns_number_gt                1669
_reflns_number_total             3317
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            xu2759.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3295.5(13)
_cod_database_code               2226340
_cod_database_fobs_code          2226340