Stereoelectronic Effect for the Selectivity in C-H Insertion of Alkylidene Carbenes and Its Application to the Synthesis of Platensimycin
Sang Young Yun; Jun-Cheng Zheng; Daesung Lee; Journal of the American Chemical Society 131 (2009) 8413–8415; doi:10.1021/ja903526g

data_4104584
_publ_contact_author_address
;
Department of Chemistry (MC 111)
University of Illinois at Chicago
845 W. Taylor Street
Chicago, IL 60607
USA
;
_publ_contact_author_email       dwink@uic.edu
_publ_contact_author_fax         312-996-0431
_publ_contact_author_name
;
Wink, Donald J.
;
_publ_contact_author_phone       312-413-7383
_publ_section_title
;
 Stereoelectronic Effect for the Selectivity in C-H Insertion of
 Alkylidene Carbenes and Its Application to the Synthesis of Platensimycin
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8413
_journal_page_last               8415
_journal_paper_doi               10.1021/ja903526g
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C10 H13 Br O2'
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_symmetry_space_group_name_H-M   'P 1 21 1'
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_atom_sites_solution_secondary   difmap
_audit_creation_method
;
manual editing of the CIF file
created by SHELXTL Ver. 6.10.
;
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_cell_angle_gamma                90.00
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_cell_length_b                   8.0843(15)
_cell_length_c                   10.0707(19)
_cell_measurement_temperature    298(2)
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_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker AXS area detector'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    4.020
_exptl_absorpt_correction_T_max  0.4012
_exptl_absorpt_correction_T_min  0.2915
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_description       block
_exptl_crystal_F_000             248
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.28
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_refine_diff_density_min         -0.444
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.008(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.539
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2254
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.539
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0273
_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^)+(0.0975P)^2^+0.5138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                2014
_reflns_number_total             2254
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja903526g_si_001.cif
_cod_data_source_block           cdwdl2m
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4104584