Flueggines A and B, Two New Dimeric Indolizidine Alkaloids from Flueggea virosa
Zhao, Bing-Xin; Wang, Ying; Zhang, Dong-Mei; Jiang, Ren-Wang; Wang, Guo-Cai; Shi, Jun-Min; Huang, Xiao-Jun; Chen, Wei-Min; Che, Chun-Tao; Ye, Wen-Cai; Organic Letters 13 (2011) 3888–3891; doi:10.1021/ol201410z

data_1516222
_publ_section_title
;
 Flueggines A and B, Two New Dimeric Indolizidine Alkaloids from Flueggea
 virosa
;
_journal_coden_ASTM              ORLEF7
_journal_issue                   15
_journal_name_full               'Organic Letters'
_journal_page_first              3888
_journal_page_last               3891
_journal_paper_doi               10.1021/ol201410z
_journal_volume                  13
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_sum            'C24 H31 N2 O6.5'
_chemical_formula_weight         451.51
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.895(6)
_cell_angle_beta                 90.072(6)
_cell_angle_gamma                93.959(6)
_cell_formula_units_Z            2
_cell_length_a                   7.4783(6)
_cell_length_b                   11.5713(8)
_cell_length_c                   13.3812(9)
_cell_measurement_reflns_used    6578
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      62.52
_cell_measurement_theta_min      3.46
_cell_volume                     1098.97(14)
_computing_cell_refinement       'Oxford CrysAlisPro'
_computing_data_collection       'Oxford CrysAlisPro'
_computing_data_reduction        XPREP
_computing_molecular_graphics    'XP (SEMENS 1998B)'
_computing_publication_material  'Shelxtl (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Gemini S ultra sappharie CCD'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0444
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13736
_diffrn_reflns_theta_full        62.61
_diffrn_reflns_theta_max         62.61
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.60543
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             482
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.174
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.13(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     605
_refine_ls_number_reflns         6577
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0441
_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^)+(0.0691P)^2^+0.2843P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1172
_reflns_number_gt                6112
_reflns_number_total             6577
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             1502295
_cod_data_source_file            ol201410z_si_003.cif
_cod_data_source_block           flueggine-B
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P1
_cod_database_code               1516222