Photolysis of α-Azidoacetophenones: Trapping of Triplet Alkyl Nitrenes in Solution
Mandel, Sarah M.; Krause Bauer, Jeanette A.; Gudmundsdottir, Anna D.; Organic Letters 3 (2001) 523–; doi:10.1021/ol0068750

data_1507503
_publ_section_title
;
 Photolysis of \a-Azidoacetophenones:&#x2009; Trapping of Triplet Alkyl
 Nitrenes in Solution
;
_journal_issue                   4
_journal_name_full               'Organic Letters'
_journal_page_first              523
_journal_paper_doi               10.1021/ol0068750
_journal_volume                  3
_journal_year                    2001
_chemical_formula_sum            'C15 H13 N O2'
_chemical_formula_weight         239.26
_chemical_name_common            \a-benzamidoacetophenone
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                90.00
_cell_angle_beta                 99.449(2)
_cell_angle_gamma                90.00
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_cell_length_a                   13.0629(15)
_cell_length_b                   5.3745(6)
_cell_length_c                   17.450(2)
_cell_measurement_reflns_used    1707
_cell_measurement_temperature    296(2)
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_cell_measurement_theta_min      2.37
_cell_volume                     1208.5(2)
_computing_cell_refinement       'SMART v5.054'
_computing_data_collection       'SMART v5.054'
_computing_data_reduction        'SAINT v5.A06'
_computing_molecular_graphics    'SHELXTL v5.03'
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_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measurement_device_type  'SMART 1K CCD'
_diffrn_measurement_method       '\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_limit_k_min       -5
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_diffrn_reflns_limit_l_min       -22
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_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_correction_T_min  0.9708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.14
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_refine_ls_extinction_coef       0.0024(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+0.0087P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1213
_refine_ls_wR_factor_ref         0.1489
_reflns_number_gt                1551
_reflns_number_total             2984
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol0068750.cif
_cod_data_source_block           3a
_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 2.4.2 from 2011-04-26.

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

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1507503