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#$Date: 2022-09-14 21:32:59 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/00/4020097.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4020097
loop_
_publ_author_name
'Konosonoks, Armands'
'Wright, P. John'
'Tsao, Meng-Lin'
'Pika, Jana'
'Novak, Kevin'
'Mandel, Sarah M.'
'Krause Bauer, Jeanette A.'
'Bohne, Cornelia'
'Gudmundsdóttir, Anna D.'
_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-(2-formyl-benzyl)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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                112.1240(10)
_cell_angle_beta                 109.3890(10)
_cell_angle_gamma                91.2530(10)
_cell_formula_units_Z            2
_cell_length_a                   7.7270(4)
_cell_length_b                   9.1842(5)
_cell_length_c                   11.0217(5)
_cell_measurement_reflns_used    3483
_cell_measurement_temperature    297(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.14
_cell_volume                     673.76(6)
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 0.75
_diffrn_measurement_device_type  'SMART6000 CCD'
_diffrn_measurement_method       'ω 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  0.0125
_diffrn_reflns_av_sigmaI/netI    0.0140
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9361
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9905
_exptl_absorpt_correction_T_min  0.9538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2.05 (Sheldrick)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0382
_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/[σ²(Fo²)+(0.0473P)²+0.0873P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1108
_reflns_number_gt                2514
_reflns_number_total             3361
_reflns_threshold_expression     >2σ(I)
_cod_database_code               4020097
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.25694(16) 0.57071(13) 0.38042(14) 0.0853(3) Uani 1 1 d . . .
O2 O 0.05323(14) 0.34351(11) 0.27633(10) 0.0676(3) Uani 1 1 d . . .
O3 O -0.08645(12) 0.09811(11) 0.39855(10) 0.0658(3) Uani 1 1 d . . .
O4 O -0.25501(17) -0.18880(17) 0.04330(13) 0.1086(5) Uani 1 1 d . . .
C1 C 0.2005(4) 0.5873(3) 0.2492(3) 0.1095(8) Uani 1 1 d . . .
H1A H 0.280(4) 0.669(4) 0.261(3) 0.164 Uiso 1 1 d . . .
H1B H 0.072(4) 0.581(3) 0.210(3) 0.164 Uiso 1 1 d . . .
H1C H 0.220(4) 0.495(4) 0.174(3) 0.164 Uiso 1 1 d . . .
C2 C 0.16980(18) 0.44402(15) 0.38009(15) 0.0580(3) Uani 1 1 d . . .
C3 C 0.22977(15) 0.44093(14) 0.52106(13) 0.0542(3) Uani 1 1 d . . .
C4 C 0.3338(2) 0.57405(17) 0.64248(18) 0.0729(4) Uani 1 1 d . . .
H4 H 0.368(2) 0.662(2) 0.6283(17) 0.087 Uiso 1 1 d . . .
C5 C 0.3803(2) 0.5705(2) 0.77321(18) 0.0863(6) Uani 1 1 d . . .
H5 H 0.451(3) 0.661(2) 0.852(2) 0.104 Uiso 1 1 d . . .
C6 C 0.3219(2) 0.4371(2) 0.78588(16) 0.0814(5) Uani 1 1 d . . .
H6 H 0.354(3) 0.429(2) 0.879(2) 0.098 Uiso 1 1 d . . .
C7 C 0.21856(19) 0.30382(19) 0.66736(14) 0.0658(4) Uani 1 1 d . . .
H7 H 0.181(2) 0.2101(19) 0.6778(16) 0.079 Uiso 1 1 d . . .
C8 C 0.17300(15) 0.30417(14) 0.53449(12) 0.0504(3) Uani 1 1 d . . .
C9 C 0.06665(15) 0.15238(13) 0.41109(12) 0.0483(3) Uani 1 1 d . . .
C10 C 0.15877(15) 0.06288(13) 0.31354(11) 0.0467(3) Uani 1 1 d . . .
C11 C 0.35169(17) 0.07963(15) 0.35830(14) 0.0563(3) Uani 1 1 d . . .
H11 H 0.428(2) 0.1532(18) 0.4547(16) 0.068 Uiso 1 1 d . . .
C12 C 0.4367(2) -0.00989(17) 0.26974(17) 0.0680(4) Uani 1 1 d . . .
H12 H 0.572(2) 0.0027(19) 0.3037(17) 0.082 Uiso 1 1 d . . .
C13 C 0.3307(2) -0.11587(18) 0.13582(17) 0.0718(4) Uani 1 1 d . . .
H13 H 0.389(2) -0.176(2) 0.0758(17) 0.086 Uiso 1 1 d . . .
C14 C 0.1390(2) -0.13553(17) 0.08902(15) 0.0660(4) Uani 1 1 d . . .
H14 H 0.064(2) -0.2058(19) -0.0033(17) 0.079 Uiso 1 1 d . . .
C15 C 0.05118(17) -0.04691(14) 0.17666(12) 0.0522(3) Uani 1 1 d . . .
C16 C -0.1550(2) -0.0629(2) 0.12108(14) 0.0691(4) Uani 1 1 d . . .
H16 H -0.212(2) 0.045(2) 0.1503(16) 0.083 Uiso 1 1 d . . .
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1 'Vaitkus, Antanas' 2021-10-23T08:00:00+03:00
'Updated bibliographic information.'
