Geleganidines A-C, Unusual Monoterpenoid Indole Alkaloids from Gelsemium elegans.
Zhang, Wei; Huang, Xiao-Jun; Zhang, Sheng-Yuan; Zhang, Dong-Mei; Jiang, Ren-Wang; Hu, Jian-Yang; Zhang, Xiao-Qi; Wang, Lei; Ye, Wen-Cai; Journal of natural products 78 (2015) 2036–2044; doi:10.1021/acs.jnatprod.5b00351

data_1529298
_publ_section_title
;
 Geleganidines A-C, Unusual Monoterpenoid Indole Alkaloids from Gelsemium
 elegans.
;
_journal_issue                   8
_journal_name_full               'Journal of natural products'
_journal_page_first              2036
_journal_page_last               2044
_journal_paper_doi               10.1021/acs.jnatprod.5b00351
_journal_volume                  78
_journal_year                    2015
_chemical_absolute_configuration rm
_chemical_formula_sum            'C40 H44 N4 O6'
_chemical_formula_weight         676.81
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 110.184(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.9993(2)
_cell_length_b                   12.9855(2)
_cell_length_c                   13.4171(2)
_cell_measurement_reflns_used    12970
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      62.84
_cell_measurement_theta_min      3.25
_cell_volume                     1635.17(5)
_computing_cell_refinement       'SMART and SAINT (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'XPREP in SHELXTL (Sheldrick, 1997)'
_computing_molecular_graphics    'XP (Bruker, 1998)'
_computing_publication_material  'SHELXTL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Agilent Gemini S Ultra'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0390
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25074
_diffrn_reflns_theta_full        62.85
_diffrn_reflns_theta_max         62.85
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    0.751
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.14296
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         5217
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0404
_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^)+(0.0660P)^2^+0.3816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1044
_refine_ls_wR_factor_ref         0.1088
_reflns_number_gt                4931
_reflns_number_total             5217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            np5b00351_si_001.cif
_cod_data_source_block           wl1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1529298.cif.
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               1529298