Two Pairs of Enantiomeric Alkaloid Dimers from Macleaya cordata.
Sai, Chun-Mei; Li, Da-Hong; Xue, Chun-Mei; Wang, Kai-Bo; Hu, Ping; Pei, Yue-Hu; Bai, Jiao; Jing, Yong-Kui; Li, Zhan-Lin; Hua, Hui-Ming; Organic letters 17 (2015) 4102–4105; doi:10.1021/acs.orglett.5b02044

data_1555225
_publ_section_title
;
 Two Pairs of Enantiomeric Alkaloid Dimers from Macleaya cordata.
;
_journal_issue                   16
_journal_name_full               'Organic letters'
_journal_page_first              4102
_journal_page_last               4105
_journal_paper_doi               10.1021/acs.orglett.5b02044
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C40 H32 N2 O9'
_chemical_formula_sum            'C40 H32 N2 O9'
_chemical_formula_weight         684.68
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2015-03-24
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.9815(8)
_cell_length_b                   16.6793(6)
_cell_length_c                   26.5582(9)
_cell_measurement_reflns_used    6161
_cell_measurement_temperature    217.9
_cell_measurement_theta_max      29.6228
_cell_measurement_theta_min      2.9716
_cell_volume                     6193.4(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      217.9
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega    3.00   54.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210   77.0000 -150.0000 51

  2 omega   19.00   55.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210   37.0000  -60.0000 36

  3 omega  -27.00   17.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -13.4210   86.0000   17.0000 44

  4 omega   18.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335   37.0000 -150.0000 68

  5 omega    5.00   31.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.7335   37.0000 -180.0000 26
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0013111000
_diffrn_orient_matrix_UB_12      -0.0285219000
_diffrn_orient_matrix_UB_13      -0.0196962000
_diffrn_orient_matrix_UB_21      0.0297107000
_diffrn_orient_matrix_UB_22      0.0249190000
_diffrn_orient_matrix_UB_23      -0.0148243000
_diffrn_orient_matrix_UB_31      0.0409633000
_diffrn_orient_matrix_UB_32      -0.0190070000
_diffrn_orient_matrix_UB_33      0.0101216000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            25757
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.98
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.105
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2864
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6078
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0667
_refine_ls_R_factor_gt           0.0481
_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^)+(0.0347P)^2^+2.7787P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0950
_refine_ls_wR_factor_ref         0.1037
_reflns_number_gt                4751
_reflns_number_total             6078
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol5b02044_si_002.cif
_cod_data_source_block           exp_2922
_cod_database_code               1555225
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32