Aziridine-based concise synthesis of (+/-)-alstonerine
Donald Craig; Frederick W. Goldberg; Richard W. Pett; Niels T. H. Tholen; Andrew J. P. White; Chem.Commun. 49 (2013) 9275–; doi:10.1039/c3cc45543b

data_7109791
_publ_section_title
;
 Aziridine-based concise synthesis of (+/-)-alstonerine
;
_journal_name_full               Chem.Commun.
_journal_page_first              9275
_journal_paper_doi               10.1039/c3cc45543b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C29 H30 N2 O6 S2'
_chemical_formula_sum            'C29 H30 N2 O6 S2'
_chemical_formula_weight         566.67
_space_group_IT_number           2
_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                71.755(4)
_cell_angle_beta                 73.837(3)
_cell_angle_gamma                70.745(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7991(3)
_cell_length_b                   12.5139(6)
_cell_length_c                   12.5365(4)
_cell_measurement_reflns_used    4901
_cell_measurement_temperature    173
_cell_measurement_theta_max      32.6608
_cell_measurement_theta_min      3.0945
_cell_volume                     1351.78(10)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14838
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         32.73
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.244
_exptl_absorpt_correction_T_max  0.981
_exptl_absorpt_correction_T_min  0.931
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET) 
(compiled Jan 23 2012,18:06:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     358
_refine_ls_number_reflns         8847
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0420
_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^)+(0.0584P)^2^+0.2121P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                7123
_reflns_number_total             8847
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc45543b.txt
_cod_data_source_block           8b
_cod_original_cell_volume        1351.79(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7109791