#------------------------------------------------------------------------------
#$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $
#$Revision: 14 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2010623.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_2010623
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  193
_journal_page_last  196
_publ_section_title
;
Structural analysis of pyrrolidinones
;
loop_
_publ_author_name
  'Camus, Fabrice'
  'Norberg, Bernadette'
  'Legrand, Anne'
  'Rigo, Benoit'
  'Durant, Fran\,cois'
  'Wouters, Johan'
_chemical_formula_sum  'C25 H23 N O5'
_chemical_formula_weight  417.44
_symmetry_cell_setting  'monoclinic'
_symmetry_space_group_name_H-M  'P 21/c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  '-x, y+1/2, -z+1/2'
  '-x, -y, -z'
  'x, -y-1/2, z-1/2'
_cell_length_a  10.8680(10)
_cell_length_b  12.9370(10)
_cell_length_c  15.0490(10)
_cell_angle_alpha  90.00
_cell_angle_beta  96.009(4)
_cell_angle_gamma  90.00
_cell_volume  2104.3(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.318
_diffrn_ambient_temperature  293(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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  C1  .42719(12)  .90831(11)  .81740(8)  .0479(3) Uani d . 1 . . C
  H1  .4379  .9825  .8074  .057 Uiso calc R 1 . . H
  C2  .31903(12)  .87173(10)  .75149(8)  .0456(3) Uani d . 1 . . C
  C3  .22877(12)  .80541(11)  .77628(9)  .0495(3) Uani d . 1 . . C
  H3  .2326  .7808  .8346  .059 Uiso calc R 1 . . H
  C4  .13196(12)  .77580(11)  .71325(9)  .0506(3) Uani d . 1 . . C
  C5  .12764(13)  .81096(11)  .62567(9)  .0507(3) Uani d . 1 . . C
  C6  .22167(13)  .87423(11)  .60071(9)  .0513(3) Uani d . 1 . . C
  C7  .31600(13)  .90613(11)  .66393(9)  .0503(3) Uani d . 1 . . C
  H7  .3772  .9505  .6477  .060 Uiso calc R 1 . . H
  C8  .40822(11)  .89417(10)  .91479(8)  .0433(3) Uani d . 1 . . C
  C9  .47678(12)  .82360(10)  .96819(9)  .0507(3) Uani d . 1 . . C
  C10  .45762(15)  .81305(12) 1.05963(10)  .0622(4) Uani d . 1 . . C
  H10  .5061  .7670 1.0955  .075 Uiso calc R 1 . . H
  C11  .37031(16)  .86874(14) 1.09522(10)  .0639(4) Uani d . 1 . . C
  H11  .3584  .8599 1.1550  .077 Uiso calc R 1 . . H
  C12  .29693(13)  .94025(12) 1.04284(9)  .0547(3) Uani d . 1 . . C
  C13  .20173(16)  .99815(16) 1.07787(12)  .0739(5) Uani d . 1 . . C
  H13  .1868  .9886 1.1370  .089 Uiso calc R 1 . . H
  C14  .13236(17) 1.06710(16) 1.02647(14)  .0821(6) Uani d . 1 . . C
  H14  .0703 1.1039 1.0505  .099 Uiso calc R 1 . . H
  C15  .15359(16) 1.08294(14)  .93830(13)  .0754(5) Uani d . 1 . . C
  H15  .1064 1.1312  .9039  .090 Uiso calc R 1 . . H
  C16  .24259(14) 1.02868(12)  .90171(10)  .0585(4) Uani d . 1 . . C
  H16  .2551 1.0402  .8423  .070 Uiso calc R 1 . . H
  C17  .31686(12)  .95498(10)  .95199(8)  .0465(3) Uani d . 1 . . C
  N18  .54063(11)  .85722(12)  .79817(8)  .0623(3) Uani d . 1 . . N
  C19  .62303(16)  .8982(2)  .74767(12)  .0831(6) Uani d . 1 . . C
  C20  .72249(18)  .8175(3)  .73974(16)  .1158(11) Uani d . 1 . . C
  H20A  .7180  .7912  .6791  .139 Uiso calc R 1 . . H
  H20B  .8039  .8470  .7552  .139 Uiso calc R 1 . . H
  C21  .6988(2)  .7325(3)  .8034(2)  .1232(10) Uani d . 1 . . C
  H21A  .7611  .7329  .8545  .148 Uiso calc R 1 . . H
  H21B  .7003  .6658  .7742  .148 Uiso calc R 1 . . H
  C22  .57020(15)  .75420(15)  .83269(12)  .0737(5) Uani d . 1 . . C
  H22  .5103  .7042  .8049  .088 Uiso calc R 1 . . H
  O23  .03700(10)  .71249(10)  .73114(7)  .0697(3) Uani d . 1 . . O
  C24  .04707(19)  .66037(19)  .81349(13)  .0953(7) Uani d . 1 . . C
  H24A  -.0224  .6150  .8156  .143 Uiso calc R 1 . . H
  H24B  .0484  .7098  .8612  .143 Uiso calc R 1 . . H
  H24C  .1222  .6208  .8200  .143 Uiso calc R 1 . . H
  O25  .03340(10)  .77949(9)  .56347(7)  .0649(3) Uani d . 1 . . O
  C26  -.06010(15)  .85514(17)  .54464(12)  .0785(5) Uani d . 1 . . C
  H26A  -.0285  .9108  .5114  .118 Uiso calc R 1 . . H
  H26B  -.0851  .8814  .5997  .118 Uiso calc R 1 . . H
  H26C  -.1300  .8245  .5101  .118 Uiso calc R 1 . . H
  O27  .21305(10)  .89955(10)  .51252(6)  .0699(3) Uani d . 1 . . O
  C28  .31589(17)  .95003(14)  .48092(11)  .0712(5) Uani d . 1 . . C
  H28A  .3032  .9553  .4170  .107 Uiso calc R 1 . . H
  H28B  .3897  .9109  .4980  .107 Uiso calc R 1 . . H
  H28C  .3244 1.0180  .5064  .107 Uiso calc R 1 . . H
  O29  .61511(13)  .98403(17)  .71401(8)  .1016(6) Uani d . 1 . . O
  C30  .56690(14)  .75422(12)  .93196(12)  .0645(4) Uani d . 1 . . C
  O31  .63351(13)  .69718(11)  .97990(11)  .0990(5) 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
  C1  .0434(6)  .0538(7)  .0446(7)  -.0048(6)  -.0034(5)  -.0002(6)
  C2  .0438(6)  .0489(7)  .0423(6)  -.0014(5)  -.0038(5)  -.0015(5)
  C3  .0485(7)  .0578(8)  .0404(6)  -.0041(6)  -.0035(5)  .0046(5)
  C4  .0457(7)  .0548(8)  .0496(7)  -.0075(6)  -.0031(5)  .0047(6)
  C5  .0492(7)  .0543(8)  .0455(7)  -.0076(6)  -.0098(5)  .0017(6)
  C6  .0551(8)  .0561(8)  .0406(6)  -.0065(6)  -.0046(5)  .0050(6)
  C7  .0496(7)  .0537(8)  .0461(7)  -.0089(6)  -.0016(5)  .0032(6)
  C8  .0421(6)  .0428(6)  .0426(6)  -.0047(5)  -.0071(5)  .0000(5)
  C9  .0461(7)  .0474(7)  .0550(7)  -.0029(6)  -.0119(6)  .0020(6)
  C10  .0656(9)  .0604(9)  .0555(8)  -.0048(7)  -.0175(7)  .0167(7)
  C11  .0716(10)  .0752(10)  .0430(7)  -.0148(8)  -.0030(7)  .0074(7)
  C12  .0544(8)  .0611(8)  .0473(7)  -.0112(6)  -.0007(6)  -.0064(6)
  C13  .0664(10)  .0953(13)  .0611(9)  -.0099(9)  .0117(8)  -.0228(9)
  C14  .0615(10)  .0919(13)  .0922(13)  .0116(9)  .0047(9)  -.0329(11)
  C15  .0676(10)  .0677(10)  .0870(12)  .0180(8)  -.0095(9)  -.0122(9)
  C16  .0602(8)  .0543(8)  .0585(8)  .0079(7)  -.0053(6)  -.0004(6)
  C17  .0465(7)  .0464(7)  .0448(6)  -.0038(5)  -.0041(5)  -.0019(5)
  N18  .0426(6)  .0877(10)  .0557(7)  -.0026(6)  .0005(5)  -.0123(6)
  C19  .0561(9)  .147(2)  .0458(9)  -.0226(11)  .0057(7)  -.0229(11)
  C20  .0511(10)  .208(3)  .0884(15)  -.0024(14)  .0105(10)  -.0686(18)
  C21  .0790(15)  .176(3)  .1153(19)  .0428(17)  .0143(14)  -.045(2)
  C22  .0527(8)  .0777(11)  .0872(12)  .0121(8)  -.0099(8)  -.0282(9)
  O23  .0582(6)  .0880(8)  .0596(6)  -.0276(6)  -.0098(5)  .0191(5)
  C24  .0804(12)  .1260(18)  .0767(12)  -.0401(12)  -.0055(9)  .0415(12)
  O25  .0619(6)  .0701(7)  .0571(6)  -.0173(5)  -.0205(5)  .0064(5)
  C26  .0529(9)  .1060(14)  .0722(11)  -.0048(9)  -.0144(8)  .0115(10)
  O27  .0725(7)  .0914(8)  .0429(5)  -.0253(6)  -.0086(5)  .0148(5)
  C28  .0828(11)  .0782(11)  .0523(8)  -.0189(9)  .0048(8)  .0128(8)
  O29  .0836(9)  .1678(17)  .0551(7)  -.0390(10)  .0156(6)  .0038(9)
  C30  .0492(8)  .0537(8)  .0864(11)  .0044(7)  -.0126(7)  -.0029(8)
  O31  .0815(9)  .0854(9)  .1251(12)  .0344(7)  -.0134(8)  .0168(8)
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
  C1 N18 . 1.454(2) yes
  C1 C8 . 1.512(2) yes
  C1 C2 . 1.533(2) yes
  C1 H1 .  .9800 ?
  C2 C3 . 1.3835(19) ?
  C2 C7 . 1.3879(18) ?
  C3 C4 . 1.3945(18) ?
  C3 H3 .  .9300 ?
  C4 O23 . 1.3663(16) ?
  C4 C5 . 1.3903(18) ?
  C5 O25 . 1.3748(15) ?
  C5 C6 . 1.391(2) ?
  C6 O27 . 1.3606(16) ?
  C6 C7 . 1.3864(18) ?
  C7 H7 .  .9300 ?
  C8 C9 . 1.3818(18) ?
  C8 C17 . 1.4265(18) ?
  C9 C10 . 1.420(2) ?
  C9 C30 . 1.475(2) ?
  C10 C11 . 1.346(2) ?
  C10 H10 .  .9300 ?
  C11 C12 . 1.408(2) ?
  C11 H11 .  .9300 ?
  C12 C17 . 1.4194(19) ?
  C12 C13 . 1.423(2) ?
  C13 C14 . 1.357(3) ?
  C13 H13 .  .9300 ?
  C14 C15 . 1.386(3) ?
  C14 H14 .  .9300 ?
  C15 C16 . 1.358(2) ?
  C15 H15 .  .9300 ?
  C16 C17 . 1.4160(19) ?
  C16 H16 .  .9300 ?
  N18 C19 . 1.343(2) yes
  N18 C22 . 1.454(2) yes
  C19 O29 . 1.220(3) ?
  C19 C20 . 1.517(3) yes
  C20 C21 . 1.497(4) yes
  C20 H20A .  .9700 ?
  C20 H20B .  .9700 ?
  C21 C22 . 1.535(3) yes
  C21 H21A .  .9700 ?
  C21 H21B .  .9700 ?
  C22 C30 . 1.498(2) ?
  C22 H22 .  .9800 ?
  O23 C24 . 1.405(2) ?
  C24 H24A .  .9600 ?
  C24 H24B .  .9600 ?
  C24 H24C .  .9600 ?
  O25 C26 . 1.418(2) ?
  C26 H26A .  .9600 ?
  C26 H26B .  .9600 ?
  C26 H26C .  .9600 ?
  O27 C28 . 1.4188(19) ?
  C28 H28A .  .9600 ?
  C28 H28B .  .9600 ?
  C28 H28C .  .9600 ?
  C30 O31 . 1.2165(19) ?