#------------------------------------------------------------------------------
#$Date: 2022-09-14 21:32:59 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/00/4020096.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_4020096
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-(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       'ω 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/[σ²(Fo²)+(0.0468P)²+0.2432P] where P=(Fo²+2Fc²)/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     >2σ(I)
_cod_database_code               4020096
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 -0.01656(13) 0.36382(14) 0.83454(11) 0.0222(2) Uani 1 1 d . . .
O2 O -0.11275(15) 0.19949(15) 0.96370(12) 0.0295(3) Uani 1 1 d . . .
O3 O 0.42747(15) 0.69709(14) 0.51711(11) 0.0288(3) Uani 1 1 d . . .
O4 O 0.41033(17) 0.69670(17) 0.73614(12) 0.0423(4) Uani 1 1 d . . .
C1 C 0.0053(2) 0.26697(19) 0.90958(15) 0.0209(3) Uani 1 1 d . . .
C2 C 0.18621(19) 0.26388(18) 0.90603(14) 0.0198(3) Uani 1 1 d . . .
C3 C 0.2678(2) 0.1782(2) 0.96360(15) 0.0251(3) Uani 1 1 d . . .
H3 H 0.2091 0.1136 1.0177 0.030 Uiso 1 1 calc R . .
C4 C 0.4388(2) 0.1913(2) 0.93843(16) 0.0275(4) Uani 1 1 d . . .
H4 H 0.4989 0.1345 0.9756 0.033 Uiso 1 1 calc R . .
C5 C 0.5229(2) 0.2871(2) 0.85909(16) 0.0263(3) Uani 1 1 d . . .
H5 H 0.6399 0.2941 0.8431 0.032 Uiso 1 1 calc R . .
C6 C 0.4405(2) 0.3725(2) 0.80291(15) 0.0226(3) Uani 1 1 d . . .
H6 H 0.4991 0.4377 0.7492 0.027 Uiso 1 1 calc R . .
C7 C 0.26969(19) 0.35946(18) 0.82772(14) 0.0183(3) Uani 1 1 d . . .
C8 C 0.14428(19) 0.43192(18) 0.77946(15) 0.0188(3) Uani 1 1 d . . .
H8 H 0.1826 0.5573 0.8268 0.023 Uiso 1 1 d . . .
C9 C 0.10369(19) 0.36846(18) 0.61639(14) 0.0179(3) Uani 1 1 d . . .
C10 C -0.0366(2) 0.21062(19) 0.54150(16) 0.0218(3) Uani 1 1 d . . .
H10 H -0.1023 0.1465 0.5934 0.026 Uiso 1 1 calc R . .
C11 C -0.0819(2) 0.14538(19) 0.39316(16) 0.0232(3) Uani 1 1 d . . .
H11 H -0.1777 0.0375 0.3447 0.028 Uiso 1 1 calc R . .
C12 C 0.0115(2) 0.2365(2) 0.31537(16) 0.0236(3) Uani 1 1 d . . .
H12 H -0.0203 0.1926 0.2138 0.028 Uiso 1 1 calc R . .
C13 C 0.1525(2) 0.3930(2) 0.38731(15) 0.0220(3) Uani 1 1 d . . .
H13 H 0.2168 0.4560 0.3341 0.026 Uiso 1 1 calc R . .
C14 C 0.20146(18) 0.45980(18) 0.53718(15) 0.0186(3) Uani 1 1 d . . .
C15 C 0.3545(2) 0.62811(19) 0.60961(15) 0.0211(3) Uani 1 1 d . . .
C16 C 0.5753(2) 0.8618(2) 0.58062(18) 0.0301(4) Uani 1 1 d . . .
H16A H 0.5373 0.9504 0.6515 0.045 Uiso 1 1 calc R . .
H16B H 0.6186 0.9027 0.5050 0.045 Uiso 1 1 calc R . .
H16C H 0.6701 0.8439 0.6284 0.045 Uiso 1 1 calc R . .
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.'
