#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2007357.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_2007357
_journal_name_full  'Acta Crystallographica'
_journal_year  1998
_journal_volume  C54
_journal_page_first  870
_journal_page_last  872
_publ_section_title
;
Ethyl 3,5-Dimethyl-4-oxo-cis-2,6-diphenylpiperidine-1-carboxylate
;
loop_
_publ_author_name
  'Suresh Kumar, M.'
  'Ponnuswamy, M. N.'
  'Ponnuswamy, S.'
  'Jeyaraman, R.'
  'Paneerselvam, K.'
  'Soriano-Garcia, Manuel'
_chemical_formula_moiety  'C22 H25 N O3'
_chemical_formula_sum  'C22 H25 N O3'
_chemical_formula_weight  351.43
_chemical_melting_point  67
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/n'
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'
_cell_length_a  10.404(2)
_cell_length_b  9.743(2)
_cell_length_c  19.096(3)
_cell_angle_alpha  90.00
_cell_angle_beta  95.70(2)
_cell_angle_gamma  90.00
_cell_volume  1926.1(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.212
_diffrn_ambient_temperature  293(2)
_refine_ls_R_factor_obs  .050
_refine_ls_wR_factor_obs  .138
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_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
  N1  .7325(2)  .3027(2)  .59282(9)  .0462(5) Uani d . 1 . N
  C2  .7062(2)  .3038(2)  .66789(10)  .0451(5) Uani d . 1 . C
  H2  .7121(2)  .2090(2)  .68499(10)  .054 Uiso calc R 1 . H
  C3  .8085(2)  .3888(2)  .71297(10)  .0479(5) Uani d . 1 . C
  H3  .7950(2)  .4852(2)  .69964(10)  .058 Uiso calc R 1 . H
  C4  .9450(2)  .3515(3)  .69875(12)  .0565(6) Uani d . 1 . C
  C5  .9658(2)  .3088(2)  .62480(12)  .0563(6) Uani d . 1 . C
  H5 1.0464(2)  .3501(2)  .61256(12)  .068 Uiso calc R 1 . H
  C6  .8557(2)  .3591(2)  .57223(11)  .0498(6) Uani d . 1 . C
  H6  .8692(2)  .3177(2)  .52676(11)  .060 Uiso calc R 1 . H
  C7  .8470(2)  .5143(2)  .56030(11)  .0501(5) Uani d . 1 . C
  C8  .9389(2)  .6059(3)  .58980(12)  .0619(6) Uani d . 1 . C
  H8 1.0099(2)  .5730(3)  .61829(12)  .074 Uiso calc R 1 . H
  C9  .9264(3)  .7460(3)  .57743(15)  .0746(8) Uani d . 1 . C
  H9  .9889(3)  .8058(3)  .59791(15)  .090 Uiso calc R 1 . H
  C10  .8237(3)  .7968(3)  .53566(15)  .0774(8) Uani d . 1 . C
  H10  .8150(3)  .8909(3)  .52836(15)  .093 Uiso calc R 1 . H
  C11  .7329(3)  .7077(3)  .5044(2)  .0804(8) Uani d . 1 . C
  H11  .6634(3)  .7412(3)  .4749(2)  .096 Uiso calc R 1 . H
  C12  .7450(3)  .5679(3)  .51681(13)  .0685(7) Uani d . 1 . C
  H12  .6830(3)  .5087(3)  .49537(13)  .082 Uiso calc R 1 . H
  C13  .5712(2)  .3554(2)  .67672(10)  .0469(5) Uani d . 1 . C
  C14  .4846(2)  .2737(3)  .70866(13)  .0628(7) Uani d . 1 . C
  H14  .5086(2)  .1854(3)  .72305(13)  .075 Uiso calc R 1 . H
  C15  .3631(3)  .3217(4)  .7194(2)  .0789(9) Uani d . 1 . C
  H15  .3062(3)  .2652(4)  .7406(2)  .095 Uiso calc R 1 . H
  C16  .3260(3)  .4505(4)  .6993(2)  .0807(9) Uani d . 1 . C
  H16  .2446(3)  .4827(4)  .7072(2)  .097 Uiso calc R 1 . H
  C17  .4093(3)  .5327(3)  .6672(2)  .0811(8) Uani d . 1 . C
  H17  .3838(3)  .6207(3)  .6529(2)  .097 Uiso calc R 1 . H
  C18  .5324(2)  .4855(3)  .65557(13)  .0629(6) Uani d . 1 . C
  H18  .5881(2)  .5420(3)  .63356(13)  .076 Uiso calc R 1 . H
  C19  .6602(2)  .2099(2)  .55217(11)  .0496(5) Uani d . 1 . C
  O20  .5783(2)  .1383(2)  .57364(8)  .0626(5) Uani d . 1 . O
  O21  .6921(2)  .2078(2)  .48566(8)  .0706(6) Uani d . 1 . O
  C22  .6220(3)  .1096(3)  .43870(14)  .0737(8) Uani d . 1 . C
  H22A  .5464(3)  .1529(3)  .41431(14)  .088 Uiso calc R 1 . H
  H22B  .5937(3)  .0327(3)  .46551(14)  .088 Uiso calc R 1 . H
  C23  .7082(3)  .0618(3)  .38795(13)  .0760(8) Uani d . 1 . C
  H23A  .6631(7)  -.0021(16)  .3561(7)  .114 Uiso calc R 1 . H
  H23B  .7818(10)  .0173(19)  .4124(2)  .114 Uiso calc R 1 . H
  H23C  .7365(15)  .1386(4)  .3620(7)  .114 Uiso calc R 1 . H
  C24  .7903(3)  .3772(3)  .79114(12)  .0650(7) Uani d . 1 . C
  H24A  .7061(7)  .4104(18)  .7991(2)  .097 Uiso calc R 1 . H
  H24B  .8549(11)  .4309(16)  .81800(14)  .097 Uiso calc R 1 . H
  H24C  .7983(18)  .2828(4)  .8054(3)  .097 Uiso calc R 1 . H
  C25  .9803(3)  .1523(3)  .6233(2)  .0792(8) Uani d . 1 . C
  H25A  .999(2)  .1239(4)  .5771(4)  .119 Uiso calc R 1 . H
  H25B  .9015(8)  .1101(3)  .6345(11)  .119 Uiso calc R 1 . H
  H25C 1.0499(14)  .1249(3)  .6571(8)  .119 Uiso calc R 1 . H
  O26 1.0337(2)  .3558(3)  .74452(11)  .0980(8) Uani d . 1 . O
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
  N1  .0437(9)  .0516(10)  .0445(9)  -.0112(8)  .0103(7)  -.0091(7)
  C2  .0459(11)  .0467(12)  .0432(11)  -.0035(9)  .0076(9)  -.0019(9)
  C3  .0462(12)  .0513(12)  .0455(11)  -.0035(9)  .0008(9)  -.0044(9)
  C4  .0462(12)  .0646(15)  .0578(13)  -.0044(11)  .0009(10)  -.0029(11)
  C5  .0512(13)  .0572(14)  .0617(14)  -.0009(10)  .0109(11)  -.0033(11)
  C6  .0511(12)  .0533(13)  .0463(11)  -.0092(10)  .0113(9)  -.0086(9)
  C7  .0559(13)  .0537(13)  .0418(11)  -.0101(10)  .0106(9)  -.0026(9)
  C8  .0628(15)  .0617(15)  .0602(14)  -.0158(12)  .0012(11)  .0006(11)
  C9  .093(2)  .059(2)  .072(2)  -.0261(15)  .0085(15)  -.0017(13)
  C10  .099(2)  .061(2)  .073(2)  -.005(2)  .015(2)  .0084(13)
  C11  .091(2)  .075(2)  .073(2)  .001(2)  -.001(2)  .0207(15)
  C12  .073(2)  .070(2)  .0607(14)  -.0132(13)  -.0039(12)  .0051(12)
  C13  .0397(11)  .0579(13)  .0433(11)  -.0031(9)  .0048(9)  -.0061(9)
  C14  .0622(15)  .068(2)  .0605(14)  -.0087(12)  .0191(12)  -.0028(12)
  C15  .057(2)  .104(2)  .080(2)  -.017(2)  .0286(14)  -.017(2)
  C16  .0508(14)  .109(3)  .084(2)  .007(2)  .0120(13)  -.022(2)
  C17  .070(2)  .087(2)  .086(2)  .023(2)  .0033(15)  -.002(2)
  C18  .0568(14)  .064(2)  .0685(15)  .0056(12)  .0103(11)  .0041(12)
  C19  .0496(12)  .0493(12)  .0506(12)  -.0067(10)  .0090(10)  -.0084(10)
  O20  .0669(10)  .0619(10)  .0600(10)  -.0247(8)  .0117(8)  -.0101(8)
  O21  .0793(12)  .0839(12)  .0509(9)  -.0366(10)  .0177(8)  -.0237(8)
  C22  .067(2)  .089(2)  .0643(15)  -.0262(14)  .0053(13)  -.0333(14)
  C23  .089(2)  .079(2)  .0581(15)  .009(2)  -.0005(14)  -.0168(13)
  C24  .0638(15)  .082(2)  .0481(13)  -.0026(13)  .0025(11)  -.0064(12)
  C25  .085(2)  .066(2)  .089(2)  .0171(15)  .017(2)  -.0018(14)
  O26  .0549(11)  .166(2)  .0697(12)  .0000(13)  -.0116(9)  -.0152(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  N1 C19 . 1.367(3) yes
  N1 C2 . 1.486(2) yes
  N1 C6 . 1.483(3) yes
  C2 C13 . 1.517(3) ?
  C2 C3 . 1.542(3) ?
  C2 H2 .  .98 ?
  C3 C4 . 1.516(3) ?
  C3 C24 . 1.527(3) ?
  C3 H3 .  .98 ?
  C4 O26 . 1.208(3) yes
  C4 C5 . 1.508(3) ?
  C5 C6 . 1.527(3) ?
  C5 C25 . 1.533(4) ?
  C5 H5 .  .98 ?
  C6 C7 . 1.531(3) ?
  C6 H6 .  .98 ?
  C7 C12 . 1.383(3) ?
  C7 C8 . 1.386(3) ?
  C8 C9 . 1.389(4) ?
  C8 H8 .  .93 ?
  C9 C10 . 1.362(4) ?
  C9 H9 .  .93 ?
  C10 C11 . 1.375(4) ?
  C10 H10 .  .93 ?
  C11 C12 . 1.386(4) ?
  C11 H11 .  .93 ?
  C12 H12 .  .93 ?
  C13 C18 . 1.378(3) ?
  C13 C14 . 1.388(3) ?
  C14 C15 . 1.382(4) ?
  C14 H14 .  .93 ?
  C15 C16 . 1.357(4) ?
  C15 H15 .  .93 ?
  C16 C17 . 1.368(4) ?
  C16 H16 .  .93 ?
  C17 C18 . 1.399(4) ?
  C17 H17 .  .93 ?
  C18 H18 .  .93 ?
  C19 O20 . 1.204(3) yes
  C19 O21 . 1.344(3) yes
  O21 C22 . 1.456(3) yes
  C22 C23 . 1.461(4) ?
  C22 H22A .  .97 ?
  C22 H22B .  .97 ?
  C23 H23A .  .96 ?
  C23 H23B .  .96 ?
  C23 H23C .  .96 ?
  C24 H24A .  .96 ?
  C24 H24B .  .96 ?
  C24 H24C .  .96 ?
  C25 H25A .  .96 ?
  C25 H25B .  .96 ?
  C25 H25C .  .96 ?