8-<i>O</i>-Ethylyunaconitine from the roots of <i>Aconitum carmichaeli</i> Debx.
Wu, San-Lin; Liu, Fang; Acta Crystallographica Section E 68 (2012) o2238–; doi:10.1107/S1600536812026463

data_2235678
_publ_section_title
;
 8-<i>O</i>-Ethylyunaconitine from the roots of <i>Aconitum
 carmichaeli</i> Debx.
;
_journal_coeditor_code           XU5540
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2238
_journal_paper_doi               10.1107/S1600536812026463
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C35 H51 N O10'
_chemical_formula_moiety         'C35 H51 N O10'
_chemical_formula_sum            'C35 H51 N O10'
_chemical_formula_weight         645.77
_chemical_name_common            8-<i>O</i>-Ethylyunaconitine
_chemical_name_systematic
;
(1\a,3\a,6\a,8\b,13\b,14\a,16\b)-20-ethyl-8-ethoxy-3,13-dihydroxy-1,6,16-
trimethoxy-4-(methoxymethyl)aconitan-14-yl 4-methoxybenzoate
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
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;
Olex2 1.1
(compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
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_cell_length_b                   11.7075(5)
_cell_length_c                   14.3449(5)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1096
_cell_measurement_theta_min      3.0673
_cell_volume                     1680.75(11)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
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_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0309
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_diffrn_reflns_theta_max         26.37
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_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.40
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_refine_diff_density_min         -0.171
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         3609
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0527
_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^)+(0.0547P)^2^+0.1550P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1313
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