Convergent approach to (E)-alkene and cyclopropane peptide isosteres.
Wipf, Peter; Xiao, Jingbo; Organic letters 7 (2005) 103–106; doi:10.1021/ol0477529

data_1506486
_publ_section_title
;
 Convergent approach to (E)-alkene and cyclopropane peptide isosteres.
;
_journal_issue                   1
_journal_name_full               'Organic letters'
_journal_page_first              103
_journal_page_last               106
_journal_paper_doi               10.1021/ol0477529
_journal_volume                  7
_journal_year                    2005
_chemical_formula_sum            'C35 H38 N2 O5 Si'
_chemical_formula_weight         594.76
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.301(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.434(6)
_cell_length_b                   16.772(7)
_cell_length_c                   15.101(6)
_cell_measurement_temperature    150(2)
_cell_volume                     3542(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0590
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            41147
_diffrn_reflns_theta_full        31.26
_diffrn_reflns_theta_max         31.26
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.106
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1264
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         11194
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.103
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.333
_refine_ls_shift/su_mean         0.032
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0768P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1632
_reflns_number_gt                7415
_reflns_number_total             11194
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol0477529si20041129_010756.cif
_cod_data_source_block           jingbo4s
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2017-03-17
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C140 H152 N8 O20 Si4'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     2379.06
_cod_database_code               1506486