Deltaline from <i>Delphinium delavayi</i> Franch
Wang, Xiong-Qing; Song, Qin; Guo, Xiao-Qiang; Yan, Jun; Acta Crystallographica Section E 67 (2011) o439–; doi:10.1107/S1600536811001681

data_2229275
_publ_section_title
;
 Deltaline from <i>Delphinium delavayi</i> Franch
;
_journal_coeditor_code           XU5116
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o439
_journal_paper_doi               10.1107/S1600536811001681
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C27 H41 N O8'
_chemical_formula_moiety         'C27 H41 N O8'
_chemical_formula_sum            'C27 H41 N O8'
_chemical_formula_weight         507.61
_chemical_name_common
;
Deltaline
;
_chemical_name_systematic
;
6\b,10-dihydroxy-1\a,14\a,16\b-trimethoxy-4-methyl-7\b,8-(methylenedioxy)-
20-ethylaconitan-6-yl acetate
;
_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                   8.5708(3)
_cell_length_b                   16.3149(5)
_cell_length_c                   18.5346(6)
_cell_measurement_reflns_used    4328
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1337
_cell_measurement_theta_min      3.231
_cell_volume                     2591.73(15)
_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
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8392
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.24
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     332
_refine_ls_number_reflns         3005
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0384
_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^)+(0.0438P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0824
_refine_ls_wR_factor_ref         0.0852
_reflns_number_gt                2270
_reflns_number_total             3005
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu5116.cif
_cod_data_source_block           I
_cod_original_cell_volume        2591.73(16)
_cod_database_code               2229275
_cod_database_fobs_code          2229275