Neoline from <i>Aconitum flavum</i> Hand
Liu, Wei; Gou, Xiong-Jun; Song, Qin; Chen, Feng-Zheng; Acta Crystallographica Section E 67 (2011) o1435–; doi:10.1107/S1600536811015170

data_2230526
_publ_section_title
;
 Neoline from <i>Aconitum flavum</i> Hand
;
_journal_coeditor_code           XU5165
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1435
_journal_paper_doi               10.1107/S1600536811015170
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C24 H39 N O6'
_chemical_formula_moiety         'C24 H39 N O6'
_chemical_formula_sum            'C24 H39 N O6'
_chemical_formula_weight         437.56
_chemical_name_common            Neoline
_chemical_name_systematic
;
(1\a,6\a,14\a,16\b)-<i>N</i>-ethyl-6,16-
dimethoxy-4-methoxymethylaconitane-1,8,14-triol
;
_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                   9.5423(6)
_cell_length_b                   13.4727(9)
_cell_length_c                   18.4251(13)
_cell_measurement_reflns_used    7450
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1378
_cell_measurement_theta_min      3.0179
_cell_volume                     2368.7(3)
_computing_cell_refinement       'CrysAlis Pro CCD (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro CCD (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro RED (Oxford Diffraction, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Eos'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0272
_diffrn_reflns_av_sigmaI/netI    0.0176
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18153
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         3.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         2422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0579
_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^)+(0.1203P)^2^+0.5493P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1696
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                2130
_reflns_number_total             2422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5165.cif
_cod_data_source_block           I
_cod_database_code               2230526
_cod_database_fobs_code          2230526