#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/63/2006395.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_2006395
loop_
_publ_author_name
'Kooijman, Huub'
'Spek, Anthony L.'
'Hoogesteger, Frans J.'
'Jenneskens, Leonardus W.'
_publ_section_title
;
 4-(1-Phenylpiperidin-4-ylidene)cyclohexanone
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1156
_journal_page_last               1158
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C17 H21 N O'
_chemical_formula_moiety         'C17 H21 N O'
_chemical_formula_sum            'C17 H21 N O'
_chemical_formula_weight         255.36
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 106.319(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   12.3962(8)
_cell_length_b                   7.8062(5)
_cell_length_c                   30.3050(2)
_cell_measurement_temperature    150
_cell_volume                     2814.4(3)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.205
_refine_ls_R_factor_obs          .063
_refine_ls_wR_factor_obs         .148
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_[local]_cod_chemical_formula_sum_orig ' C17 H21 N O'
_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_database_code               2006395
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O1 .0727(15) .0716(14) .0333(12) .0054(12) .0143(10) -.0045(10)
N1 .0230(10) .0339(11) .0319(11) -.0063(9) .0072(9) -.0001(9)
C1 .053(2) .045(2) .036(2) .0069(14) .0125(14) -.0072(13)
C2 .042(2) .068(2) .045(2) .0035(15) .0228(14) .0036(15)
C3 .0326(14) .052(2) .0333(15) -.0058(13) .0075(12) .0047(12)
C4 .0242(12) .0384(14) .0345(14) -.0003(11) .0085(11) -.0023(11)
C5 .0273(13) .061(2) .039(2) -.0027(13) .0060(12) -.0048(14)
C6 .046(2) .057(2) .044(2) -.0088(15) .0062(14) -.0074(14)
C7 .0243(12) .0309(13) .0344(14) -.0016(10) .0085(11) -.0021(11)
C8 .0246(12) .0406(14) .0373(14) -.0030(11) .0097(11) .0018(12)
C9 .0230(12) .0333(13) .0349(14) -.0080(10) .0053(10) .0002(11)
C10 .0248(12) .0340(13) .0325(14) -.0051(11) .0089(10) .0027(11)
C11 .0312(14) .0380(14) .0351(15) -.0103(11) .0048(11) -.0012(12)
C12 .0324(13) .0211(12) .0342(14) -.0002(10) .0102(11) .0023(10)
C13 .0315(14) .0390(14) .038(2) .0008(11) .0108(12) .0020(12)
C14 .042(2) .042(2) .040(2) .0001(13) .0035(13) -.0005(13)
C15 .059(2) .045(2) .033(2) .0035(14) .0154(14) -.0052(12)
C16 .047(2) .047(2) .046(2) .0020(14) .0213(14) -.0042(13)
C17 .0311(13) .0327(14) .041(2) .0010(11) .0099(12) .0011(12)
O2 .0562(13) .0715(14) .0321(11) -.0033(11) .0107(10) -.0020(10)
N2 .0206(10) .0299(10) .0328(11) .0021(8) .0096(9) .0024(9)
C18 .041(2) .0399(15) .035(2) -.0046(12) .0088(13) -.0050(12)
C19 .0320(15) .066(2) .038(2) .0028(14) .0017(12) .0011(14)
C20 .0383(14) .050(2) .0330(15) .0094(13) .0082(12) .0018(12)
C21 .0262(13) .0330(13) .0324(14) -.0008(11) .0047(11) -.0051(11)
C22 .0322(14) .050(2) .0316(14) .0010(12) .0103(11) -.0017(12)
C23 .0370(15) .055(2) .038(2) .0059(13) .0145(12) -.0048(13)
C24 .0242(12) .0294(13) .0330(14) -.0003(10) .0053(11) -.0035(11)
C25 .0225(12) .0373(14) .0367(14) .0027(11) .0058(10) .0060(11)
C26 .0233(12) .0407(15) .0384(15) .0093(11) .0110(11) .0048(12)
C27 .0213(12) .0336(13) .0352(14) .0040(10) .0088(10) .0036(11)
C28 .0307(13) .0370(14) .0367(15) .0090(11) .0099(11) -.0010(11)
C29 .0244(12) .0237(12) .0308(13) -.0045(10) .0078(10) -.0002(10)
C30 .0295(13) .0269(13) .043(2) -.0033(10) .0120(12) -.0008(11)
C31 .039(2) .043(2) .045(2) -.0099(13) .0205(13) -.0142(13)
C32 .043(2) .048(2) .035(2) -.0129(13) .0132(13) -.0067(13)
C33 .0371(15) .0392(15) .0354(15) -.0059(12) .0062(12) .0021(12)
C34 .0281(13) .0319(13) .0362(14) -.0028(11) .0073(11) -.0005(11)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
O1 .2369(2) .7933(3) .52530(6) .0593(8) Uani 1.000
N1 .11435(15) .7936(2) .24270(6) .0297(6) Uani 1.000
C1 .2125(2) .8178(4) .48409(9) .0447(12) Uani 1.000
C2 .0988(2) .7742(4) .45257(9) .0495(12) Uani 1.000
C3 .1076(2) .6683(3) .41129(8) .0397(10) Uani 1.000
C4 .1826(2) .7546(3) .38664(8) .0323(8) Uani 1.000
C5 .2980(2) .7884(4) .41933(8) .0431(10) Uani 1.000
C6 .2923(2) .8934(4) .46083(9) .0503(12) Uani 1.000
C7 .1534(2) .7964(3) .34243(8) .0298(8) Uani 1.000
C8 .0389(2) .7598(3) .30967(8) .0340(8) Uani 1.000
C9 .0471(2) .6862(3) .26453(8) .0310(8) Uani 1.000
C10 .2279(2) .8172(3) .27303(7) .0303(8) Uani 1.000
C11 .2253(2) .8939(3) .31853(8) .0357(8) Uani 1.000
C12 .1019(2) .7614(3) .19565(8) .0291(8) Uani 1.000
C13 -.0052(2) .7541(3) .16447(8) .0360(9) Uani 1.000
C14 -.0192(2) .7317(3) .11822(9) .0430(12) Uani 1.000
C15 .0719(2) .7170(3) .10113(9) .0452(12) Uani 1.000
C16 .1787(2) .7256(3) .13114(9) .0450(12) Uani 1.000
C17 .1939(2) .7454(3) .17756(8) .0350(9) Uani 1.000
O2 .2763(2) .1522(3) -.02826(6) .0536(7) Uani 1.000
N2 .37183(14) .2019(2) .25210(6) .0273(6) Uani 1.000
C18 .2855(2) .1385(3) .01249(9) .0390(11) Uani 1.000
C19 .1910(2) .1802(4) .03282(9) .0470(11) Uani 1.000
C20 .2291(2) .3007(3) .07407(8) .0408(10) Uani 1.000
C21 .3322(2) .2304(3) .10897(8) .0313(8) Uani 1.000
C22 .4263(2) .2004(3) .08745(8) .0377(9) Uani 1.000
C23 .3907(2) .0786(4) .04650(8) .0425(11) Uani 1.000
C24 .3376(2) .1932(3) .15253(8) .0294(8) Uani 1.000
C25 .2418(2) .2148(3) .17356(8) .0327(8) Uani 1.000
C26 .2768(2) .2922(3) .22154(8) .0337(8) Uani 1.000
C27 .4680(2) .1979(3) .23315(8) .0299(8) Uani 1.000
C28 .4378(2) .1122(3) .18633(8) .0347(8) Uani 1.000
C29 .3930(2) .2286(3) .29988(8) .0263(7) Uani 1.000
C30 .3210(2) .3257(3) .31841(8) .0328(9) Uani 1.000
C31 .3372(2) .3360(3) .36532(9) .0406(12) Uani 1.000
C32 .4264(2) .2554(3) .39547(9) .0415(12) Uani 1.000
C33 .5005(2) .1655(3) .37800(8) .0380(9) Uani 1.000
C34 .4844(2) .1500(3) .33114(8) .0324(8) Uani 1.000
H2A .0572(2) .8813(4) .44151(9) .0590 Uiso 1.000
H2B .0556(2) .7089(4) .46990(9) .0590 Uiso 1.000
H3A .1382(2) .5536(3) .42189(8) .0480 Uiso 1.000
H3B .0318(2) .6528(3) .38975(8) .0480 Uiso 1.000
H5A .3444(2) .8501(4) .40268(8) .0520 Uiso 1.000
H5B .3352(2) .6776(4) .42995(8) .0520 Uiso 1.000
H6A .3681(2) .8996(4) .48292(9) .0610 Uiso 1.000
H6B .2683(2) 1.0115(4) .45086(9) .0610 Uiso 1.000
H8A -.0052(2) .8672(3) .30364(8) .0410 Uiso 1.000
H8B -.0015(2) .6778(3) .32423(8) .0410 Uiso 1.000
H9A .0812(2) .5706(3) .27003(8) .0370 Uiso 1.000
H9B -.0295(2) .6738(3) .24336(8) .0370 Uiso 1.000
H10A .2707(2) .8937(3) .25800(7) .0360 Uiso 1.000
H10B .2669(2) .7052(3) .27846(7) .0360 Uiso 1.000
H11A .3030(2) .8989(3) .33904(8) .0430 Uiso 1.000
H11B .1969(2) 1.0129(3) .31324(8) .0430 Uiso 1.000
H13 -.0695(2) .7648(3) .17545(8) .0430 Uiso 1.000
H14 -.0929(2) .7263(3) .09778(9) .0510 Uiso 1.000
H15 .0617(2) .7011(3) .06913(9) .0540 Uiso 1.000
H16 .2423(2) .7177(3) .11958(9) .0540 Uiso 1.000
H17 .2680(2) .7483(3) .19774(8) .0420 Uiso 1.000
H19A .1621(2) .0728(4) .04264(9) .0560 Uiso 1.000
H19B .1289(2) .2345(4) .00903(9) .0560 Uiso 1.000
H20A .2464(2) .4147(3) .06351(8) .0490 Uiso 1.000
H20B .1675(2) .3147(3) .08866(8) .0490 Uiso 1.000
H22A .4918(2) .1515(3) .11073(8) .0450 Uiso 1.000
H22B .4496(2) .3112(3) .07714(8) .0450 Uiso 1.000
H23A .4516(2) .0708(4) .03134(8) .0510 Uiso 1.000
H23B .3784(2) -.0372(4) .05750(8) .0510 Uiso 1.000
H25A .2072(2) .1015(3) .17504(8) .0390 Uiso 1.000
H25B .1840(2) .2891(3) .15330(8) .0390 Uiso 1.000
H26A .2973(2) .4139(3) .21941(8) .0400 Uiso 1.000
H26B .2123(2) .2884(3) .23474(8) .0400 Uiso 1.000
H27A .5307(2) .1349(3) .25443(8) .0360 Uiso 1.000
H27B .4937(2) .3165(3) .23031(8) .0360 Uiso 1.000
H28A .5033(2) .1183(3) .17373(8) .0420 Uiso 1.000
H28B .4215(2) -.0103(3) .19000(8) .0420 Uiso 1.000
H30 .2599(2) .3854(3) .29832(8) .0390 Uiso 1.000
H31 .2859(2) .3998(3) .37691(9) .0490 Uiso 1.000
H32 .4367(2) .2617(3) .42770(9) .0500 Uiso 1.000
H33 .5641(2) .1129(3) .39855(8) .0460 Uiso 1.000
H34 .5361(2) .0851(3) .32004(8) .0390 Uiso 1.000
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 . . 1.215(3) yes
N1 C9 . . 1.465(3) yes
N1 C10 . . 1.460(3) yes
N1 C12 . . 1.413(3) yes
C1 C2 . . 1.503(4) no
C1 C6 . . 1.488(4) no
C2 C3 . . 1.529(4) no
C3 C4 . . 1.506(3) no
C4 C5 . . 1.517(4) no
C4 C7 . . 1.327(3) no
C5 C6 . . 1.519(4) no
C7 C8 . . 1.513(3) no
C7 C11 . . 1.504(3) no
C8 C9 . . 1.513(3) no
C10 C11 . . 1.512(3) no
C12 C13 . . 1.398(3) no
C12 C17 . . 1.403(4) no
C13 C14 . . 1.374(4) no
C14 C15 . . 1.373(4) no
C15 C16 . . 1.381(4) no
C16 C17 . . 1.375(4) no
C2 H2A . . .990(4) no
C2 H2B . . .990(4) no
C3 H3A . . .990(3) no
C3 H3B . . .989(3) no
C5 H5A . . .990(4) no
C5 H5B . . .990(4) no
C6 H6A . . .990(4) no
C6 H6B . . .990(4) no
C8 H8A . . .989(3) no
C8 H8B . . .990(3) no
C9 H9A . . .991(3) no
C9 H9B . . .990(4) no
C10 H10A . . .991(3) no
C10 H10B . . .990(3) no
C11 H11A . . .990(4) no
C11 H11B . . .990(3) no
C13 H13 . . .950(4) no
C14 H14 . . .950(4) no
C15 H15 . . .950(4) no
C16 H16 . . .950(4) no
C17 H17 . . .950(4) no
O2 C18 . . 1.213(3) yes
N2 C26 . . 1.459(3) yes
N2 C27 . . 1.462(3) yes
N2 C29 . . 1.413(3) yes
C18 C19 . . 1.504(4) no
C18 C23 . . 1.492(4) no
C19 C20 . . 1.529(4) no
C20 C21 . . 1.514(3) no
C21 C22 . . 1.506(4) no
C21 C24 . . 1.335(3) no
C22 C23 . . 1.527(4) no
C24 C25 . . 1.507(4) no
C24 C28 . . 1.509(3) no
C25 C26 . . 1.521(3) no
C27 C28 . . 1.517(3) no
C29 C30 . . 1.403(3) no
C29 C34 . . 1.398(3) no
C30 C31 . . 1.381(4) no
C31 C32 . . 1.373(4) no
C32 C33 . . 1.375(4) no
C33 C34 . . 1.383(3) no
C19 H19A . . .990(4) no
C19 H19B . . .990(4) no
C20 H20A . . .989(3) no
C20 H20B . . .990(4) no
C22 H22A . . .990(3) no
C22 H22B . . .990(3) no
C23 H23A . . .990(4) no
C23 H23B . . .990(4) no
C25 H25A . . .989(3) no
C25 H25B . . .990(3) no
C26 H26A . . .990(3) no
C26 H26B . . .990(4) no
C27 H27A . . .990(3) no
C27 H27B . . .991(3) no
C28 H28A . . .991(4) no
C28 H28B . . .990(3) no
C30 H30 . . .950(3) no
C31 H31 . . .949(4) no
C32 H32 . . .950(4) no
C33 H33 . . .950(3) no
C34 H34 . . .950(4) no