Photoenolization of 2-(2-Methyl Benzoyl) Benzoic Acid, Methyl Ester: Effect of E Photoenol Lifetime on the Photochemistry
Konosonoks, Armands; Wright, P. John; Tsao, Meng-Lin; Pika, Jana; Novak, Kevin; Mandel, Sarah M.; Krause Bauer, Jeanette A.; Bohne, Cornelia; Gudmundsdóttir, Anna D.; The Journal of Organic Chemistry 70 (2005) 2763–2770; doi:10.1021/jo048055x

data_4020096
_publ_section_title
;
 Photoenolization of 2-(2-Methyl Benzoyl) Benzoic Acid, Methyl Ester:
 Effect of E Photoenol Lifetime on the Photochemistry
;
_journal_coden_ASTM              JOCEAH
_journal_issue                   7
_journal_name_full               'The Journal of Organic Chemistry'
_journal_page_first              2763
_journal_page_last               2770
_journal_paper_doi               10.1021/jo048055x
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C16 H12 O4'
_chemical_formula_sum            'C16 H12 O4'
_chemical_formula_weight         268.26
_chemical_name_systematic
;
2-(3-oxo-1,3-dihydroisobenzofuran-1-yl)benzoic acid
methyl ester
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                111.314(2)
_cell_angle_beta                 91.303(2)
_cell_angle_gamma                108.706(2)
_cell_formula_units_Z            2
_cell_length_a                   8.0922(9)
_cell_length_b                   8.6918(9)
_cell_length_c                   10.0834(10)
_cell_measurement_reflns_used    3422
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.29
_cell_measurement_theta_min      2.69
_cell_volume                     617.96(11)
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'Bruker SMART 1K CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6612
_diffrn_reflns_theta_max         29.55
_diffrn_reflns_theta_min         2.69
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.9886
_exptl_absorpt_correction_T_min  0.9635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       rod
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         3122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0469
_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^)+(0.0468P)^2^+0.2432P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1073
_refine_ls_wR_factor_ref         0.1145
_reflns_number_gt                2476
_reflns_number_total             3122
_reflns_threshold_expression     >2\s(I)
_cod_database_code               4020096