Stereoselective control in the Staudinger reactions involving monosubstituted ketenes with electron acceptor substituents: experimental investigation and theoretical rationalization.
Qi, Hengzhen; Li, Xinyao; Xu, Jiaxi; Organic & biomolecular chemistry 9 (2011) 2702–2714; doi:10.1039/c0ob00783h

data_7151747
_publ_section_title
;
 Stereoselective control in the Staudinger reactions involving
 monosubstituted ketenes with electron acceptor substituents:
 experimental investigation and theoretical rationalization.
;
_journal_issue                   8
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              2702
_journal_page_last               2714
_journal_paper_doi               10.1039/c0ob00783h
_journal_volume                  9
_journal_year                    2011
_chemical_formula_sum            'C16 H12 N2 O'
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_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.294(4)
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_cell_length_c                   20.381(6)
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_cell_volume                     1215.3(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  AFC10/Saturn724+
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_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
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_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            9078
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_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.38
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
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_exptl_crystal_size_min          0.10
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_refine_ls_R_factor_all          0.0715
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_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^)+(0.0451P)^2^+0.3060P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1044
_reflns_number_gt                1978
_reflns_number_total             2766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0ob00783h.txt
_cod_data_source_block           compound15
_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_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_cell_volume        1215.4(6)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7151747