#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/03/4100386.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_4100386
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C12 H16 F3 N O'
_chemical_formula_sum            'C12 H16 F3 N O'
_chemical_formula_weight         247.26
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 105.205(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8395(11)
_cell_length_b                   10.6587(15)
_cell_length_c                   13.4582(19)
_cell_measurement_temperature    123(2)
_cell_volume                     1223.6(3)
_diffrn_ambient_temperature      123(2)
_exptl_crystal_density_diffrn    1.342
_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 
;
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4100386
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
F1 F 0.46877(12) 0.78158(13) 0.59563(8) 0.0446(3) Uani 1 1 d . . .
F2 F 0.44041(12) 0.78403(12) 0.43214(8) 0.0437(3) Uani 1 1 d . . .
F3 F 0.50478(11) 0.61332(11) 0.51694(9) 0.0404(3) Uani 1 1 d . . .
O1 O 0.74882(13) 0.74311(11) 0.45045(8) 0.0261(2) Uani 1 1 d . . .
H1 H 0.818(3) 0.681(2) 0.4662(16) 0.039 Uiso 1 1 d . . .
N1 N 0.93288(15) 0.54980(13) 0.50334(10) 0.0238(3) Uani 1 1 d . . .
C1 C 0.80290(16) 0.73456(15) 0.64200(11) 0.0216(3) Uani 1 1 d . . .
C2 C 0.87220(15) 0.61505(14) 0.66420(11) 0.0201(3) Uani 1 1 d . . .
C3 C 0.96283(17) 0.59327(16) 0.76458(12) 0.0241(3) Uani 1 1 d . . .
H3A H 1.0103 0.5134 0.7812 0.029 Uiso 1 1 calc R . .
C4 C 0.98576(17) 0.68364(18) 0.84034(12) 0.0288(4) Uani 1 1 d . . .
H4A H 1.0475 0.6651 0.9079 0.035 Uiso 1 1 calc R . .
C5 C 0.9195(2) 0.80065(18) 0.81837(13) 0.0316(4) Uani 1 1 d . . .
H5A H 0.9356 0.8638 0.8699 0.038 Uiso 1 1 calc R . .
C6 C 0.82834(19) 0.82439(16) 0.71906(12) 0.0286(4) Uani 1 1 d . . .
H6A H 0.7820 0.9049 0.7035 0.034 Uiso 1 1 calc R . .
C7 C 0.69940(17) 0.77610(15) 0.53736(11) 0.0235(3) Uani 1 1 d . . .
H7A H 0.6996 0.8699 0.5390 0.028 Uiso 1 1 calc R . .
C8 C 0.52926(18) 0.73736(18) 0.52081(12) 0.0308(4) Uani 1 1 d . . .
C9 C 0.85378(16) 0.51079(14) 0.58405(11) 0.0210(3) Uani 1 1 d . . .
H9A H 0.7393 0.5052 0.5491 0.025 Uiso 1 1 calc R . .
C10 C 0.90316(18) 0.38174(15) 0.62935(13) 0.0266(3) Uani 1 1 d . . .
H10A H 0.8893 0.3202 0.5736 0.040 Uiso 1 1 calc R . .
H10B H 0.8384 0.3579 0.6753 0.040 Uiso 1 1 calc R . .
H10C H 1.0136 0.3840 0.6683 0.040 Uiso 1 1 calc R . .
C11 C 0.8944(2) 0.46549(18) 0.41458(13) 0.0344(4) Uani 1 1 d . . .
H11A H 0.9474 0.4941 0.3632 0.052 Uiso 1 1 calc R . .
H11B H 0.7808 0.4656 0.3843 0.052 Uiso 1 1 calc R . .
H11C H 0.9292 0.3803 0.4368 0.052 Uiso 1 1 calc R . .
C12 C 1.10308(18) 0.56438(16) 0.54326(14) 0.0300(4) Uani 1 1 d . . .
H12A H 1.1482 0.5902 0.4873 0.045 Uiso 1 1 calc R . .
H12B H 1.1493 0.4843 0.5717 0.045 Uiso 1 1 calc R . .
H12C H 1.1254 0.6284 0.5974 0.045 Uiso 1 1 calc R . .
F1' F 0.91535(10) 0.59428(9) 1.06066(7) 0.0296(2) Uani 1 1 d . . .
F2' F 0.96096(10) 0.65929(9) 1.21687(7) 0.0290(2) Uani 1 1 d . . .
F3' F 1.02703(10) 0.77276(9) 1.10330(8) 0.0316(2) Uani 1 1 d . . .
O1' O 0.77117(12) 0.86644(10) 1.15466(8) 0.0222(2) Uani 1 1 d . . .
H1' H 0.680(3) 0.900(2) 1.1400(16) 0.033 Uiso 1 1 d . . .
N1' N 0.51288(14) 0.49324(12) 0.86371(9) 0.0206(3) Uani 1 1 d . . .
C1' C 0.62541(16) 0.67285(13) 1.10342(11) 0.0187(3) Uani 1 1 d . . .
C2' C 0.51919(15) 0.61562(14) 1.02004(10) 0.0183(3) Uani 1 1 d . . .
C3' C 0.38981(17) 0.55417(15) 1.03910(12) 0.0240(3) Uani 1 1 d . . .
H3'A H 0.3131 0.5187 0.9831 0.029 Uiso 1 1 calc R . .
C4' C 0.37121(19) 0.54390(16) 1.13727(12) 0.0281(3) Uani 1 1 d . . .
H4'A H 0.2818 0.5022 1.1480 0.034 Uiso 1 1 calc R . .
C5' C 0.48186(19) 0.59390(16) 1.22050(12) 0.0282(3) Uani 1 1 d . . .
H5'A H 0.4720 0.5828 1.2886 0.034 Uiso 1 1 calc R . .
C6' C 0.60721(17) 0.66038(15) 1.20280(11) 0.0233(3) Uani 1 1 d . . .
H6'A H 0.6815 0.6978 1.2590 0.028 Uiso 1 1 calc R . .
C7' C 0.75587(16) 0.75974(13) 1.09079(11) 0.0187(3) Uani 1 1 d . . .
H7'A H 0.7319 0.7878 1.0174 0.022 Uiso 1 1 calc R . .
C8' C 0.91509(17) 0.69642(15) 1.11891(11) 0.0230(3) Uani 1 1 d . . .
C9' C 0.53212(16) 0.62152(14) 0.90883(10) 0.0189(3) Uani 1 1 d . . .
H9'A H 0.6393 0.6525 0.9097 0.023 Uiso 1 1 calc R . .
C10' C 0.41217(18) 0.71409(16) 0.84723(12) 0.0263(3) Uani 1 1 d . . .
H10D H 0.4217 0.7182 0.7764 0.039 Uiso 1 1 calc R . .
H10E H 0.4314 0.7974 0.8789 0.039 Uiso 1 1 calc R . .
H10F H 0.3064 0.6862 0.8468 0.039 Uiso 1 1 calc R . .
C11' C 0.64940(17) 0.41648(16) 0.91535(13) 0.0256(3) Uani 1 1 d . . .
H11D H 0.6376 0.3318 0.8859 0.038 Uiso 1 1 calc R . .
H11E H 0.6564 0.4116 0.9891 0.038 Uiso 1 1 calc R . .
H11F H 0.7451 0.4549 0.9054 0.038 Uiso 1 1 calc R . .
C12' C 0.5058(2) 0.49615(17) 0.75311(12) 0.0279(3) Uani 1 1 d . . .
H12D H 0.4932 0.4106 0.7255 0.042 Uiso 1 1 calc R . .
H12E H 0.6031 0.5323 0.7436 0.042 Uiso 1 1 calc R . .
H12F H 0.4166 0.5475 0.7166 0.042 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
F1 C8 1.3433(19) . ?
F2 C8 1.3404(18) . ?
F3 C8 1.338(2) . ?
O1 C7 1.3966(18) . ?
O1 H1 0.89(2) . ?
N1 C11 1.462(2) . ?
N1 C12 1.467(2) . ?
N1 C9 1.4967(19) . ?
C1 C6 1.386(2) . ?
C1 C2 1.411(2) . ?
C1 C7 1.5299(19) . ?
C2 C3 1.397(2) . ?
C2 C9 1.527(2) . ?
C3 C4 1.378(2) . ?
C3 H3A 0.9500 . ?
C4 C5 1.377(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.391(2) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C8 1.519(2) . ?
C7 H7A 1.0000 . ?
C9 C10 1.521(2) . ?
C9 H9A 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
F1' C8' 1.3420(18) . ?
F2' C8' 1.3337(18) . ?
F3' C8' 1.3395(18) . ?
O1' C7' 1.4105(18) . ?
O1' H1' 0.86(2) . ?
N1' C11' 1.4726(19) . ?
N1' C12' 1.474(2) . ?
N1' C9' 1.4877(19) . ?
C1' C6' 1.395(2) . ?
C1' C2' 1.4000(19) . ?
C1' C7' 1.5229(19) . ?
C2' C3' 1.399(2) . ?
C2' C9' 1.5319(19) . ?
C3' C4' 1.378(2) . ?
C3' H3'A 0.9500 . ?
C4' C5' 1.386(2) . ?
C4' H4'A 0.9500 . ?
C5' C6' 1.387(2) . ?
C5' H5'A 0.9500 . ?
C6' H6'A 0.9500 . ?
C7' C8' 1.517(2) . ?
C7' H7'A 1.0000 . ?
C9' C10' 1.524(2) . ?
C9' H9'A 1.0000 . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9797661
