#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/12/4021271.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_4021271
loop_
_publ_author_name
'Seiichiro Higashiya'
'Woo Jin Chung'
'Dong Sung Lim'
'Silvana C. Ngo'
'William H. Kelly IV'
'Paul J. Toscano'
'John T. Welch'
_publ_section_title
;
 Synthesis of Mono- and Difluoroacetyltrialkylsilanes
 and the Corresponding Enol Silyl Ethers
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6323
_journal_page_last               6328
_journal_paper_doi               10.1021/jo049551o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C27 H20 F2 O2 Si'
_chemical_formula_sum            'C27 H20 F2 O2 Si'
_chemical_formula_weight         442.52
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                85.81(1)
_cell_angle_beta                 71.51(1)
_cell_angle_gamma                83.29(1)
_cell_formula_units_Z            2
_cell_length_a                   9.871(2)
_cell_length_b                   9.926(2)
_cell_length_c                   12.366(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1140.4(4)
_diffrn_ambient_temperature      296(2)
_exptl_crystal_density_diffrn    1.289
_cod_database_code               4021271
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
Si1 Si 0.03179(6) 0.93382(6) 0.22908(5) 0.03949(17) Uani 1 1 d . . .
F1 F 0.15439(16) 0.83492(15) 0.51599(13) 0.0697(4) Uani 1 1 d . . .
F2 F 0.26575(13) 0.92754(15) 0.35380(13) 0.0649(4) Uani 1 1 d . . .
O1 O -0.08972(15) 0.83003(14) 0.45833(13) 0.0454(4) Uani 1 1 d . . .
O2 O -0.01481(18) 0.62449(16) 0.38569(16) 0.0682(5) Uani 1 1 d . . .
C1 C 0.0346(2) 0.8785(2) 0.37812(19) 0.0411(5) Uani 1 1 d . . .
C2 C 0.1433(2) 0.8791(2) 0.4157(2) 0.0473(5) Uani 1 1 d . . .
C3 C -0.1062(2) 0.6976(2) 0.4482(2) 0.0461(5) Uani 1 1 d . . .
C4 C -0.2464(2) 0.6572(2) 0.52283(19) 0.0486(5) Uani 1 1 d . . .
C5 C -0.3555(3) 0.7493(3) 0.5836(2) 0.0619(7) Uani 1 1 d . . .
H5 H -0.3423 0.8410 0.5794 0.080 Uiso 1 1 calc R . .
C6 C -0.4841(3) 0.7039(3) 0.6505(3) 0.0812(9) Uani 1 1 d . . .
H6 H -0.5581 0.7654 0.6909 0.080 Uiso 1 1 calc R . .
C7 C -0.5028(3) 0.5693(4) 0.6572(3) 0.0932(11) Uani 1 1 d . . .
H7 H -0.5894 0.5393 0.7026 0.080 Uiso 1 1 calc R . .
C8 C -0.3955(4) 0.4786(3) 0.5982(3) 0.0945(11) Uani 1 1 d . . .
H8 H -0.4091 0.3868 0.6037 0.080 Uiso 1 1 calc R . .
C9 C -0.2667(3) 0.5216(3) 0.5301(3) 0.0708(8) Uani 1 1 d . . .
H9 H -0.1940 0.4593 0.4893 0.080 Uiso 1 1 calc R . .
C10 C -0.1337(2) 0.8718(2) 0.21658(19) 0.0440(5) Uani 1 1 d . . .
C11 C -0.2673(2) 0.9155(3) 0.2916(2) 0.0605(7) Uani 1 1 d . . .
H11 H -0.2722 0.9753 0.3476 0.080 Uiso 1 1 calc R . .
C12 C -0.3917(3) 0.8729(4) 0.2853(3) 0.0793(9) Uani 1 1 d . . .
H12 H -0.4795 0.9033 0.3368 0.080 Uiso 1 1 calc R . .
C13 C -0.3862(3) 0.7857(3) 0.2032(3) 0.0832(10) Uani 1 1 d . . .
H13 H -0.4706 0.7572 0.1986 0.080 Uiso 1 1 calc R . .
C14 C -0.2567(4) 0.7399(3) 0.1275(3) 0.0734(8) Uani 1 1 d . . .
H14 H -0.2533 0.6804 0.0718 0.080 Uiso 1 1 calc R . .
C15 C -0.1305(3) 0.7827(2) 0.1344(2) 0.0542(6) Uani 1 1 d . . .
H15 H -0.0429 0.7511 0.0832 0.080 Uiso 1 1 calc R . .
C16 C 0.1987(2) 0.8529(2) 0.12636(18) 0.0411(5) Uani 1 1 d . . .
C17 C 0.2406(3) 0.7155(2) 0.1369(2) 0.0586(7) Uani 1 1 d . . .
H17 H 0.1865 0.6638 0.1976 0.080 Uiso 1 1 calc R . .
C18 C 0.3606(3) 0.6542(3) 0.0592(3) 0.0747(8) Uani 1 1 d . . .
H18 H 0.3858 0.5616 0.0672 0.080 Uiso 1 1 calc R . .
C19 C 0.4433(3) 0.7288(3) -0.0301(2) 0.0712(8) Uani 1 1 d . . .
H19 H 0.5243 0.6869 -0.0825 0.080 Uiso 1 1 calc R . .
C20 C 0.4062(3) 0.8642(3) -0.0416(2) 0.0657(7) Uani 1 1 d . . .
H20 H 0.4630 0.9153 -0.1013 0.080 Uiso 1 1 calc R . .
C21 C 0.2848(2) 0.9262(2) 0.0351(2) 0.0538(6) Uani 1 1 d . . .
H21 H 0.2600 1.0186 0.0256 0.080 Uiso 1 1 calc R . .
C22 C 0.0190(2) 1.1228(2) 0.21054(18) 0.0430(5) Uani 1 1 d . . .
C23 C -0.0836(3) 1.1933(2) 0.1666(2) 0.0545(6) Uani 1 1 d . . .
H23 H -0.1458 1.1453 0.1451 0.080 Uiso 1 1 calc R . .
C24 C -0.0948(3) 1.3331(3) 0.1543(2) 0.0693(8) Uani 1 1 d . . .
H24 H -0.1638 1.3781 0.1243 0.080 Uiso 1 1 calc R . .
C25 C -0.0050(3) 1.4057(3) 0.1860(3) 0.0749(8) Uani 1 1 d . . .
H25 H -0.0139 1.5000 0.1788 0.080 Uiso 1 1 calc R . .
C26 C 0.0975(3) 1.3398(3) 0.2281(3) 0.0744(8) Uani 1 1 d . . .
H26 H 0.1591 1.3893 0.2489 0.080 Uiso 1 1 calc R . .
C27 C 0.1105(3) 1.2001(2) 0.2401(2) 0.0601(7) Uani 1 1 d . . .
H27 H 0.1816 1.1565 0.2684 0.080 Uiso 1 1 calc R . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 C10 1.866(2) . ?
Si1 C22 1.867(2) . ?
Si1 C16 1.867(2) . ?
Si1 C1 1.892(2) . ?
F1 C2 1.318(3) . ?
F2 C2 1.332(2) . ?
O1 C3 1.362(3) . ?
O1 C1 1.420(2) . ?
O2 C3 1.194(3) . ?
C1 C2 1.298(3) . ?
C3 C4 1.481(3) . ?
C4 C9 1.376(3) . ?
C4 C5 1.385(3) . ?
C5 C6 1.383(4) . ?
C6 C7 1.364(4) . ?
C7 C8 1.359(5) . ?
C8 C9 1.380(4) . ?
C10 C15 1.386(3) . ?
C10 C11 1.391(3) . ?
C11 C12 1.371(4) . ?
C12 C13 1.366(5) . ?
C13 C14 1.373(4) . ?
C14 C15 1.391(3) . ?
C16 C17 1.387(3) . ?
C16 C21 1.394(3) . ?
C17 C18 1.375(3) . ?
C18 C19 1.372(4) . ?
C19 C20 1.361(4) . ?
C20 C21 1.381(3) . ?
C22 C23 1.393(3) . ?
C22 C27 1.396(3) . ?
C23 C24 1.380(3) . ?
C24 C25 1.368(4) . ?
C25 C26 1.361(4) . ?
C26 C27 1.380(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9514648
