#------------------------------------------------------------------------------
#$Date: 2017-10-13 09:09:21 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/20/79/2207975.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2207975
loop_
_publ_author_name
'A. G. Pinkus'
'Klausmeyer, Kevin K.'
'Feazell, Rodney P.'
'Ellen C. H. Y. Lin'
_publ_section_title
;
 Benzyl 2,3,4,6-tetramethylbenzoate
;
_journal_coeditor_code           BT6797
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o523
_journal_page_last               o524
_journal_paper_doi               10.1107/S1600536806000535
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C18 H20 O2'
_chemical_formula_moiety         'C18 H20 O2'
_chemical_formula_sum            'C18 H20 O2'
_chemical_formula_weight         268.34
_chemical_name_systematic
;
Benzyl 2,3,4,6-tetramethylbenzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.815(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.4921(19)
_cell_length_b                   5.5915(8)
_cell_length_c                   17.1846(19)
_cell_measurement_reflns_used    4540
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      2.66
_cell_volume                     1474.8(3)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2000)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0281
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            11515
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.129
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.207
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         3631
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0578P)²+0.5741P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1127
_refine_ls_wR_factor_ref         0.1226
_reflns_number_gt                3026
_reflns_number_total             3631
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt6797.cif
_cod_data_source_block           I
_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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2207975
_cod_database_fobs_code          2207975
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
O1 0.09279(6) 0.31042(19) 1.00871(5) 0.0268(2) Uani d . 1 O
O2 0.06266(5) 0.19852(17) 0.88197(5) 0.0214(2) Uani d . 1 O
C1 0.20844(8) 0.2896(2) 0.92897(6) 0.0182(2) Uani d . 1 C
C2 0.23217(8) 0.4661(2) 0.87782(6) 0.0206(3) Uani d . 1 C
C3 0.31966(9) 0.4800(2) 0.86375(7) 0.0232(3) Uani d . 1 C
C4 0.38123(9) 0.3203(3) 0.90165(7) 0.0253(3) Uani d . 1 C
C5 0.35490(8) 0.1466(3) 0.95163(7) 0.0240(3) Uani d . 1 C
H5 0.3962 0.0402 0.9760 0.029 Uiso calc R 1 H
C6 0.26911(8) 0.1264(2) 0.96644(6) 0.0196(3) Uani d . 1 C
C7 0.11626(8) 0.2709(2) 0.94551(7) 0.0193(3) Uani d . 1 C
C8 -0.02957(8) 0.1789(3) 0.89148(7) 0.0236(3) Uani d . 1 C
H8A -0.0490 0.3236 0.9150 0.028 Uiso calc R 1 H
H8B -0.0386 0.0448 0.9252 0.028 Uiso calc R 1 H
C9 -0.07959(8) 0.1422(2) 0.81099(7) 0.0197(3) Uani d . 1 C
C10 -0.13104(8) -0.0597(2) 0.79414(7) 0.0214(3) Uani d . 1 C
H10 -0.1329 -0.1768 0.8323 0.026 Uiso calc R 1 H
C11 -0.17982(8) -0.0878(2) 0.72027(7) 0.0227(3) Uani d . 1 C
H11 -0.2149 -0.2221 0.7096 0.027 Uiso calc R 1 H
C12 -0.17609(8) 0.0842(2) 0.66274(7) 0.0227(3) Uani d . 1 C
H12 -0.2087 0.0658 0.6135 0.027 Uiso calc R 1 H
C13 -0.12343(8) 0.2842(2) 0.67896(7) 0.0235(3) Uani d . 1 C
H13 -0.1201 0.3985 0.6402 0.028 Uiso calc R 1 H
C14 -0.07584(8) 0.3141(2) 0.75273(7) 0.0225(3) Uani d . 1 C
H14 -0.0413 0.4494 0.7634 0.027 Uiso calc R 1 H
C15 0.16575(9) 0.6417(3) 0.83902(7) 0.0262(3) Uani d . 1 C
H15A 0.1531 0.6056 0.7840 0.039 Uiso calc R 1 H
H15B 0.1886 0.8011 0.8456 0.039 Uiso calc R 1 H
H15C 0.1133 0.6301 0.8628 0.039 Uiso calc R 1 H
C16 0.34597(11) 0.6657(3) 0.80748(8) 0.0330(3) Uani d . 1 C
H16A 0.3516 0.8185 0.8331 0.049 Uiso calc R 1 H
H16B 0.3023 0.6750 0.7623 0.049 Uiso calc R 1 H
H16C 0.4007 0.6214 0.7913 0.049 Uiso calc R 1 H
C17 0.47588(10) 0.3308(3) 0.88907(9) 0.0392(4) Uani d . 1 C
H17A 0.5074 0.2040 0.9179 0.059 Uiso calc R 1 H
H17B 0.5002 0.4820 0.9072 0.059 Uiso calc R 1 H
H17C 0.4801 0.3130 0.8342 0.059 Uiso calc R 1 H
C18 0.24279(9) -0.0687(2) 1.01944(7) 0.0239(3) Uani d . 1 C
H18A 0.2883 -0.1861 1.0280 0.036 Uiso calc R 1 H
H18B 0.1901 -0.1433 0.9951 0.036 Uiso calc R 1 H
H18C 0.2332 -0.0007 1.0689 0.036 Uiso calc R 1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C7 O2 C8 115.92(9) y
C6 C1 C2 121.94(11) ?
C6 C1 C7 117.65(11) ?
C2 C1 C7 120.41(11) ?
C1 C2 C3 119.05(11) ?
C1 C2 C15 120.86(11) ?
C3 C2 C15 120.08(11) ?
C4 C3 C2 119.64(11) ?
C4 C3 C16 120.61(12) ?
C2 C3 C16 119.75(12) ?
C5 C4 C3 119.52(12) ?
C5 C4 C17 119.06(13) ?
C3 C4 C17 121.42(13) ?
C6 C5 C4 122.41(12) ?
C6 C5 H5 118.8 ?
C4 C5 H5 118.8 ?
C5 C6 C1 117.42(11) ?
C5 C6 C18 120.73(11) ?
C1 C6 C18 121.83(11) ?
O1 C7 O2 123.84(11) y
O1 C7 C1 124.58(11) y
O2 C7 C1 111.56(9) y
O2 C8 C9 107.21(9) y
O2 C8 H8A 110.3 ?
C9 C8 H8A 110.3 ?
O2 C8 H8B 110.3 ?
C9 C8 H8B 110.3 ?
H8A C8 H8B 108.5 ?
C10 C9 C14 119.28(11) ?
C10 C9 C8 120.75(11) ?
C14 C9 C8 119.96(12) ?
C9 C10 C11 120.35(12) ?
C9 C10 H10 119.8 ?
C11 C10 H10 119.8 ?
C12 C11 C10 120.07(12) ?
C12 C11 H11 120.0 ?
C10 C11 H11 120.0 ?
C11 C12 C13 119.70(12) ?
C11 C12 H12 120.2 ?
C13 C12 H12 120.2 ?
C14 C13 C12 120.32(12) ?
C14 C13 H13 119.8 ?
C12 C13 H13 119.8 ?
C13 C14 C9 120.26(12) ?
C13 C14 H14 119.9 ?
C9 C14 H14 119.9 ?
C2 C15 H15A 109.5 ?
C2 C15 H15B 109.5 ?
H15A C15 H15B 109.5 ?
C2 C15 H15C 109.5 ?
H15A C15 H15C 109.5 ?
H15B C15 H15C 109.5 ?
C3 C16 H16A 109.5 ?
C3 C16 H16B 109.5 ?
H16A C16 H16B 109.5 ?
C3 C16 H16C 109.5 ?
H16A C16 H16C 109.5 ?
H16B C16 H16C 109.5 ?
C4 C17 H17A 109.5 ?
C4 C17 H17B 109.5 ?
H17A C17 H17B 109.5 ?
C4 C17 H17C 109.5 ?
H17A C17 H17C 109.5 ?
H17B C17 H17C 109.5 ?
C6 C18 H18A 109.5 ?
C6 C18 H18B 109.5 ?
H18A C18 H18B 109.5 ?
C6 C18 H18C 109.5 ?
H18A C18 H18C 109.5 ?
H18B C18 H18C 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C7 1.2116(14) y
O2 C7 1.3412(14) y
O2 C8 1.4642(15) y
C1 C6 1.4024(17) ?
C1 C2 1.4031(17) ?
C1 C7 1.4973(17) y
C2 C3 1.4109(18) ?
C2 C15 1.5103(18) ?
C3 C4 1.4007(19) ?
C3 C16 1.5121(18) ?
C4 C5 1.3942(19) ?
C4 C17 1.5120(19) ?
C5 C6 1.3914(17) ?
C5 H5 0.9300 ?
C6 C18 1.5124(17) ?
C8 C9 1.5048(17) y
C8 H8A 0.9700 ?
C8 H8B 0.9700 ?
C9 C10 1.3899(18) ?
C9 C14 1.3948(17) ?
C10 C11 1.3951(17) ?
C10 H10 0.9300 ?
C11 C12 1.3860(18) ?
C11 H11 0.9300 ?
C12 C13 1.3902(19) ?
C12 H12 0.9300 ?
C13 C14 1.3871(17) ?
C13 H13 0.9300 ?
C14 H14 0.9300 ?
C15 H15A 0.9600 ?
C15 H15B 0.9600 ?
C15 H15C 0.9600 ?
C16 H16A 0.9600 ?
C16 H16B 0.9600 ?
C16 H16C 0.9600 ?
C17 H17A 0.9600 ?
C17 H17B 0.9600 ?
C17 H17C 0.9600 ?
C18 H18A 0.9600 ?
C18 H18B 0.9600 ?
C18 H18C 0.9600 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C2 C1 C7 O2 68.18(15) y
C1 C7 O2 C8 -178.81(10) y
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21126596
