Photoinduced C-N Bond Cleavage in 2-Azido-1,3-diphenyl-propan-1-one Derivatives: Photorelease of Hydrazoic Acid
Rodney F. Klima; Abhijit V. Jadhav; Pradeep N. D. Singh; Mingxin Chang; Christine Vanos; Jagadis Sankaranarayanan; Mai Vu; Nazarin Ibrahim; Elaine Ross; Shaun McCloskey; Rajesh S. Murthy; Jeanette A. Krause; Bruce S. Ault; Anna D. Gudmundsdóttir; Journal of Organic Chemistry 72 (2007) 6372–6381; doi:10.1021/jo070558q

data_4024109
_publ_contact_author_address
;     Department of Chemistry
      University of Cincinnati
      Cincinnati, OH 45221-0172 USA
;
_publ_contact_author_email       anna.gudmundsdottir@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_name        'Dr. Anna D. Gudmundsdottir'
_publ_contact_author_phone       '513 556 3380'
_publ_section_title
;
 Photoinduced C-N Bond Cleavage in 2-Azido-1,3-diphenyl-propan-1-one
 Derivatives: Photorelease of Hydrazoic Acid
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6372
_journal_page_last               6381
_journal_paper_doi               10.1021/jo070558q
_journal_volume                  72
_journal_year                    2007
_chemical_formula_moiety         'C30 H24 O2'
_chemical_formula_sum            'C30 H24 O2'
_chemical_formula_weight         416.49
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.453(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.5672(18)
_cell_length_b                   5.9170(6)
_cell_length_c                   23.228(3)
_cell_measurement_reflns_used    1513
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      22.32
_cell_measurement_theta_min      2.46
_cell_volume                     2204.9(4)
_computing_cell_refinement       'Bruker SAINT v5.A06'
_computing_data_collection       'Bruker SMART v5.054'
_computing_data_reduction        'Bruker SAINT v5.A06'
_computing_molecular_graphics
'Bruker SHELXTL v5.1, 6.12 & DIAMOND v3.1d Brandenburg, K. (2006)'
_computing_publication_material  'Bruker SHELXTL v5.1, 6.12'
_computing_structure_refinement  'Bruker SHELXTL v5.1, 6.12'
_computing_structure_solution    'Bruker SHELXTL v5.1, 6.12'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker 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
_diffrn_reflns_av_R_equivalents  0.1118
_diffrn_reflns_av_sigmaI/netI    0.1362
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9466
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         2.46
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.9916
_exptl_absorpt_correction_T_min  0.9863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.255
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.213
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0077(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         3169
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0665
_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^)+(0.0376P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1419
_reflns_number_gt                1847
_reflns_number_total             3169
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            jo070558qsi20070322_082747_2.cif
_cod_data_source_block           3B
_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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4024109