C19-diterpenoid alkaloids from Aconitum hemsleyanum var. circinatum.
Gao, Feng; Chen, Qiao-Hong; Wang, Feng-Peng; Journal of natural products 70 (2007) 876–879; doi:10.1021/np0700117

data_1505226
_publ_section_title
;
 C19-diterpenoid alkaloids from Aconitum hemsleyanum var. circinatum.
;
_journal_issue                   5
_journal_name_full               'Journal of natural products'
_journal_page_first              876
_journal_page_last               879
_journal_paper_doi               10.1021/np0700117
_journal_volume                  70
_journal_year                    2007
_chemical_formula_moiety         C24H39NO8
_chemical_formula_sum            'C24 H39 N O8'
_chemical_formula_weight         469.56
_chemical_name_systematic
; 
(1S,4R,5R,8S,9S,10R,13S,14S,16S,17S)-11-ethyl-16-methoxy-13-
(methoxymethyl)-11-azahexacy-clo[7.7.2.12,5.01,10.03,8.013,17]
nonadecane-4,5,8,14,17-pentaol  
;
_space_group_IT_number           20
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c 2'
_symmetry_space_group_name_H-M   'C 2 2 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            8
_cell_length_a                   13.491(3)
_cell_length_b                   15.501(3)
_cell_length_c                   21.975(4)
_cell_measurement_reflns_used    2416
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.73
_cell_volume                     4595.5(16)
_computing_cell_refinement       'SCALE(Otwinowski & Minor,1996)'
_computing_data_collection       'DENZO(Otwinowski & Minor,1996)'
_computing_data_reduction        'SCALE(Otwinowski & Minor,1996)'
_computing_molecular_graphics    'ORTEPII(Johnson,1976) and PLUTON(Spek,1990)'
_computing_publication_material  'SHELXL97(Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_device_type  'MAC DIP 2030K'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotate anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2416
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         27.31
_diffrn_reflns_theta_min         2.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.9920
_exptl_absorpt_correction_T_min  0.9607
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Sheet
_exptl_crystal_F_000             2032
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.664
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.170
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -8(4)
_refine_ls_extinction_coef       0.13(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.580
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         2416
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.580
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.3333P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1508
_refine_ls_wR_factor_ref         0.1640
_reflns_number_gt                2321
_reflns_number_total             2416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np0700117si20070112_013509.cif
_cod_data_source_block           d4624a
_cod_database_code               1505226