data_2011909
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2001
_journal_volume  57
_journal_page_first  446
_journal_page_last  451
_publ_section_title
;
Packing considerations of bis-dimedone derivatives
;
loop_
_publ_author_name
  'Bolte, Michael'
  'Degen, Alexander'
  'R\"uhl, Stephan'
_chemical_formula_moiety  'C24 H30 O4'
_chemical_formula_sum  'C24 H30 O4'
_chemical_formula_weight  382.48
_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  9.3390(10)
_cell_length_b  11.6380(10)
_cell_length_c  20.0520(10)
_cell_angle_alpha  90.00
_cell_angle_beta  102.650(10)
_cell_angle_gamma  90.00
_cell_volume  2126.5(3)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.195
_diffrn_ambient_temperature  173(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  .60824(14)  .47467(11)  .26351(6)  .0268(3) Uani d . 1 . . C
  H1  .6373  .4011  .2443  .032 Uiso calc R 1 . . H
  C11  .50206(14)  .52913(11)  .20301(6)  .0272(3) Uani d . 1 . . C
  C12  .50253(15)  .50010(12)  .13691(7)  .0338(3) Uani d . 1 . . C
  O12  .60208(13)  .43132(10)  .11881(5)  .0473(3) Uani d . 1 . . O
  H12  .689(2)  .4208(19)  .1560(11)  .075(6) Uiso d . 1 . . H
  C13  .39239(17)  .54470(14)  .07648(7)  .0409(3) Uani d . 1 . . C
  H13A  .3718  .4840  .0411  .049 Uiso calc R 1 . . H
  H13B  .4356  .6109  .0569  .049 Uiso calc R 1 . . H
  C14  .24776(15)  .58229(12)  .09359(7)  .0363(3) Uani d . 1 . . C
  C17  .15563(19)  .64889(15)  .03282(8)  .0524(4) Uani d . 1 . . C
  H17A  .0631  .6731  .0439  .079 Uiso calc R 1 . . H
  H17B  .1349  .5992  -.0076  .079 Uiso calc R 1 . . H
  H17C  .2102  .7167  .0235  .079 Uiso calc R 1 . . H
  C18  .16079(18)  .47746(14)  .10892(8)  .0469(4) Uani d . 1 . . C
  H18A  .0684  .5030  .1197  .070 Uiso calc R 1 . . H
  H18B  .2187  .4355  .1480  .070 Uiso calc R 1 . . H
  H18C  .1396  .4270  .0689  .070 Uiso calc R 1 . . H
  C15  .28560(15)  .66223(11)  .15556(7)  .0333(3) Uani d . 1 . . C
  H15A  .3177  .7370  .1403  .040 Uiso calc R 1 . . H
  H15B  .1952  .6762  .1725  .040 Uiso calc R 1 . . H
  C16  .40305(13)  .61902(11)  .21420(6)  .0268(3) Uani d . 1 . . C
  O16  .41477(10)  .66590(8)  .27109(4)  .0305(2) Uani d . 1 . . O
  C21  .75331(14)  .53822(11)  .28643(6)  .0275(3) Uani d . 1 . . C
  C22  .77700(14)  .63360(11)  .32751(6)  .0272(3) Uani d . 1 . . C
  O22  .67166(10)  .69154(8)  .34823(5)  .0315(2) Uani d . 1 . . O
  H22  .573(2)  .6717(17)  .3213(10)  .064(6) Uiso d . 1 . . H
  C23  .92669(14)  .68318(11)  .35539(7)  .0322(3) Uani d . 1 . . C
  H23A  .9311  .7114  .4024  .039 Uiso calc R 1 . . H
  H23B  .9414  .7500  .3271  .039 Uiso calc R 1 . . H
  C24 1.05194(14)  .59730(12)  .35704(6)  .0310(3) Uani d . 1 . . C
  C27 1.19970(15)  .65904(14)  .37372(7)  .0401(3) Uani d . 1 . . C
  H27A 1.2016  .7186  .3394  .060 Uiso calc R 1 . . H
  H27B 1.2786  .6036  .3735  .060 Uiso calc R 1 . . H
  H27C 1.2138  .6946  .4190  .060 Uiso calc R 1 . . H
  C28 1.05078(17)  .50375(14)  .41084(8)  .0450(4) Uani d . 1 . . C
  H28A 1.0664  .5390  .4562  .067 Uiso calc R 1 . . H
  H28B 1.1294  .4483  .4099  .067 Uiso calc R 1 . . H
  H28C  .9559  .4641  .4007  .067 Uiso calc R 1 . . H
  C25 1.02709(15)  .54452(12)  .28540(7)  .0350(3) Uani d . 1 . . C
  H25A 1.0458  .6041  .2531  .042 Uiso calc R 1 . . H
  H25B 1.0996  .4822  .2860  .042 Uiso calc R 1 . . H
  C26  .87530(15)  .49629(12)  .25914(7)  .0332(3) Uani d . 1 . . C
  O26  .85754(12)  .42344(10)  .21240(6)  .0476(3) Uani d . 1 . . O
  C31  .53302(14)  .43480(10)  .32060(6)  .0276(3) Uani d . 1 . . C
  C32  .40599(15)  .36826(11)  .30212(7)  .0317(3) Uani d . 1 . . C
  H32  .3612  .3590  .2551  .038 Uiso calc R 1 . . H
  C33  .34367(16)  .31524(12)  .35114(8)  .0376(3) Uani d . 1 . . C
  H33  .2579  .2698  .3369  .045 Uiso calc R 1 . . H
  C34  .40495(17)  .32753(12)  .42086(7)  .0399(3) Uani d . 1 . . C
  C341  .3387(2)  .26899(16)  .47453(9)  .0578(5) Uani d . 1 . . C
  H34A  .4173  .2436  .5124  .087 Uiso calc R 1 . . H
  H34B  .2810  .2024  .4542  .087 Uiso calc R 1 . . H
  H34C  .2748  .3232  .4916  .087 Uiso calc R 1 . . H
  C35  .52969(17)  .39499(12)  .43914(7)  .0387(3) Uani d . 1 . . C
  H35  .5728  .4058  .4862  .046 Uiso calc R 1 . . H
  C36  .59364(16)  .44738(11)  .39024(7)  .0333(3) Uani d . 1 . . C
  H36  .6798  .4923  .4046  .040 Uiso calc R 1 . . H
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  .0329(6)  .0228(6)  .0250(6)  .0030(5)  .0067(5)  -.0026(5)
  C11  .0307(6)  .0262(6)  .0239(6)  -.0040(5)  .0042(5)  .0002(5)
  C12  .0393(7)  .0339(7)  .0281(6)  -.0068(6)  .0073(5)  -.0043(5)
  O12  .0530(7)  .0578(7)  .0316(5)  .0050(5)  .0103(5)  -.0147(5)
  C13  .0509(9)  .0461(8)  .0232(6)  -.0116(7)  .0030(6)  -.0008(6)
  C14  .0393(7)  .0354(7)  .0290(6)  -.0121(6)  -.0035(5)  .0062(5)
  C17  .0557(10)  .0526(10)  .0383(8)  -.0136(8)  -.0128(7)  .0122(7)
  C18  .0482(9)  .0412(8)  .0444(8)  -.0207(7)  -.0048(7)  .0062(7)
  C15  .0328(7)  .0294(6)  .0336(7)  -.0048(5)  -.0013(5)  .0067(5)
  C16  .0287(6)  .0249(6)  .0267(6)  -.0060(5)  .0055(5)  .0038(5)
  O16  .0311(5)  .0317(5)  .0284(5)  .0040(4)  .0057(4)  .0005(4)
  C21  .0303(6)  .0262(6)  .0255(6)  .0038(5)  .0049(5)  -.0004(5)
  C22  .0315(6)  .0254(6)  .0241(6)  .0056(5)  .0048(5)  .0005(5)
  O22  .0301(5)  .0290(5)  .0339(5)  .0071(4)  .0042(4)  -.0062(4)
  C23  .0317(7)  .0303(7)  .0333(7)  .0036(5)  .0044(5)  -.0056(5)
  C24  .0303(6)  .0351(7)  .0280(6)  .0061(5)  .0073(5)  .0004(5)
  C27  .0324(7)  .0525(9)  .0348(7)  .0017(6)  .0061(6)  -.0052(6)
  C28  .0404(8)  .0543(9)  .0416(8)  .0139(7)  .0118(6)  .0151(7)
  C25  .0329(7)  .0409(7)  .0332(7)  .0030(6)  .0114(5)  -.0050(6)
  C26  .0382(7)  .0317(7)  .0305(6)  .0036(6)  .0096(5)  -.0047(5)
  O26  .0427(6)  .0516(7)  .0508(6)  -.0006(5)  .0157(5)  -.0259(5)
  C31  .0351(7)  .0212(6)  .0270(6)  .0081(5)  .0077(5)  .0020(5)
  C32  .0371(7)  .0265(6)  .0319(6)  .0056(5)  .0082(5)  .0034(5)
  C33  .0399(8)  .0303(7)  .0457(8)  .0063(6)  .0161(6)  .0078(6)
  C34  .0516(9)  .0328(7)  .0408(8)  .0186(6)  .0220(7)  .0131(6)
  C341  .0710(12)  .0565(10)  .0562(10)  .0224(9)  .0359(9)  .0259(8)
  C35  .0561(9)  .0336(7)  .0279(6)  .0172(7)  .0123(6)  .0052(5)
  C36  .0429(8)  .0280(6)  .0283(6)  .0079(6)  .0062(5)  .0012(5)
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 C21 . 1.5234(18) ?
  C1 C11 . 1.5263(17) ?
  C1 C31 . 1.5401(17) ?
  C1 H1 . 1.0000 ?
  C11 C12 . 1.3688(17) ?
  C11 C16 . 1.4460(18) ?
  C12 O12 . 1.3358(18) ?
  C12 C13 . 1.500(2) ?
  O12 H12 .  .98(2) ?
  C13 C14 . 1.529(2) ?
  C13 H13A .  .9900 ?
  C13 H13B .  .9900 ?
  C14 C15 . 1.5303(19) ?
  C14 C18 . 1.5336(19) ?
  C14 C17 . 1.5385(19) ?
  C17 H17A .  .9800 ?
  C17 H17B .  .9800 ?
  C17 H17C .  .9800 ?
  C18 H18A .  .9800 ?
  C18 H18B .  .9800 ?
  C18 H18C .  .9800 ?
  C15 C16 . 1.5079(17) ?
  C15 H15A .  .9900 ?
  C15 H15B .  .9900 ?
  C16 O16 . 1.2475(15) ?
  C21 C22 . 1.3712(17) ?
  C21 C26 . 1.4520(18) ?
  C22 O22 . 1.3320(15) ?
  C22 C23 . 1.5025(18) ?
  O22 H22 .  .99(2) ?
  C23 C24 . 1.5334(18) ?
  C23 H23A .  .9900 ?
  C23 H23B .  .9900 ?
  C24 C27 . 1.526(2) ?
  C24 C25 . 1.5326(18) ?
  C24 C28 . 1.5345(19) ?
  C27 H27A .  .9800 ?
  C27 H27B .  .9800 ?
  C27 H27C .  .9800 ?
  C28 H28A .  .9800 ?
  C28 H28B .  .9800 ?
  C28 H28C .  .9800 ?
  C25 C26 . 1.5082(19) ?
  C25 H25A .  .9900 ?
  C25 H25B .  .9900 ?
  C26 O26 . 1.2476(16) ?
  C31 C36 . 1.3948(18) ?
  C31 C32 . 1.3971(19) ?
  C32 C33 . 1.3914(19) ?
  C32 H32 .  .9500 ?
  C33 C34 . 1.397(2) ?
  C33 H33 .  .9500 ?
  C34 C35 . 1.386(2) ?
  C34 C341 . 1.516(2) ?
  C341 H34A .  .9800 ?
  C341 H34B .  .9800 ?
  C341 H34C .  .9800 ?
  C35 C36 . 1.395(2) ?
  C35 H35 .  .9500 ?
  C36 H36 .  .9500 ?