Regio- and Diastereoselective Construction of α-Hydroxy-δ-amino Ester Derivatives via 1,4-Conjugate Addition of β,γ-Unsaturated N-Sulfonylimines.
Qiu, Lin; Gao, Lixin; Tang, Jixing; Wang, Dongwei; Guo, Xin; Liu, Shunying; Yang, Liping; Li, Jia; Hu, Wenhao; The Journal of organic chemistry 79 (2014) 4142–4147; doi:10.1021/jo500176g

data_4029310
_publ_section_title
;
 Regio- and Diastereoselective Construction of \a-Hydroxy-\d-amino Ester
 Derivatives via 1,4-Conjugate Addition of \b,\g-Unsaturated
 N-Sulfonylimines.
;
_journal_issue                   9
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              4142
_journal_page_last               4147
_journal_paper_doi               10.1021/jo500176g
_journal_volume                  79
_journal_year                    2014
_chemical_formula_sum            'C34 H31 Cl N2 O9 S'
_chemical_formula_weight         679.12
_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                106.4460(10)
_cell_angle_beta                 105.8130(10)
_cell_angle_gamma                103.4880(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9316(4)
_cell_length_b                   13.5060(6)
_cell_length_c                   14.3545(6)
_cell_measurement_temperature    296(2)
_cell_volume                     1673.27(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19862
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.9570
_exptl_absorpt_correction_T_min  0.9228
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.972
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         5869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0424
_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^)+(0.0595P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                3904
_reflns_number_total             5869
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jo500176g_si_001.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4029310.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4029310