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_4020095
_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         'C32 H30 O6'
_chemical_formula_sum            'C32 H30 O6'
_chemical_formula_weight         510.56
_chemical_name_systematic
;
1,2-bis(2-methylphenyl)-1,2-bis(4-carbmethoxyphenyl)-
1,2-ethanediol
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.374(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1964(7)
_cell_length_b                   14.2476(9)
_cell_length_c                   18.0359(11)
_cell_measurement_reflns_used    4208
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      67.45
_cell_measurement_theta_min      4.91
_cell_volume                     2619.4(3)
_computing_data_reduction
'Bruker SHELXTL v6.14 and Crystal Impact DIAMOND v2.1e (1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.8
_diffrn_measurement_device_type  'SMART6000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7989
_diffrn_reflns_theta_max         67.75
_diffrn_reflns_theta_min         4.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.9580
_exptl_absorpt_correction_T_min  0.9314
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.10 (Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       wedge
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2309
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0909P)^2^+0.0827P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1411
_reflns_number_gt                1821
_reflns_number_total             2309
_reflns_threshold_expression     >2\s(I)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4020095