data_2011579
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  1374
_journal_page_last  1376
_publ_section_title
;
Marchantin M trimethylether
;
loop_
_publ_author_name
  "Mombr\'u, Alvaro W."
  'Suescun, Leopoldo'
  'Pandolfi, Enrique'
  'Seoane, Gustavo'
  "L\'opez, Gloria"
  "Mariezcurrena, Ra\'ul"
_chemical_formula_sum  'C31 H30 O5'
_chemical_formula_weight  482.10
_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  14.937(3)
_cell_length_b  9.316(5)
_cell_length_c  18.262(2)
_cell_angle_alpha  90.00
_cell_angle_beta  98.877(12)
_cell_angle_gamma  90.00
_cell_volume  2510.7(15)
_cell_formula_units_Z  4
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.277
_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
  O1  .73707(12)  .3860(2)  .03557(10)  .0761(6) Uani d . 1 . . O
  C1  .65537(18)  .3836(3)  .06455(14)  .0675(8) Uani d . 1 . . C
  C2  .6071(2)  .2550(4)  .06483(19)  .0902(10) Uani d D 1 . . C
  C3  .5254(2)  .2570(4)  .0919(2)  .0952(11) Uani d . 1 . . C
  H3  .4935  .1720  .0948  .114 Uiso calc R 1 . . H
  C4  .4913(2)  .3825(4)  .11447(17)  .0804(9) Uani d . 1 . . C
  H4  .4365  .3822  .1327  .096 Uiso calc R 1 . . H
  C5  .53717(17)  .5090(3)  .11052(14)  .0653(7) Uani d D 1 . . C
  C6  .62140(16)  .5127(3)  .08456(13)  .0593(7) Uani d . 1 . . C
  C7  .66607(17)  .6546(3)  .07574(14)  .0664(7) Uani d . 1 . . C
  H7A  .6217  .7178  .0479  .080 Uiso calc R 1 . . H
  H7B  .7141  .6397  .0463  .080 Uiso calc R 1 . . H
  C8  .70659(16)  .7313(3)  .14760(16)  .0661(7) Uani d . 1 . . C
  H8A  .7068  .8337  .1381  .079 Uiso calc R 1 . . H
  H8B  .6674  .7145  .1844  .079 Uiso calc R 1 . . H
  C9  .80115(16)  .6859(3)  .17947(13)  .0532(6) Uani d . 1 . . C
  C10  .81970(17)  .5622(3)  .22019(16)  .0646(7) Uani d . 1 . . C
  H10  .7719  .5054  .2302  .078 Uiso calc R 1 . . H
  C11  .90758(17)  .5202(3)  .24657(15)  .0639(7) Uani d . 1 . . C
  H11  .9186  .4358  .2737  .077 Uiso calc R 1 . . H
  C12  .97823(16)  .6040(3)  .23242(14)  .0578(7) Uani d . 1 . . C
  C13  .96241(18)  .7289(3)  .19423(15)  .0698(8) Uani d . 1 . . C
  H13 1.0106  .7870  .1863  .084 Uiso calc R 1 . . H
  C14  .87404(18)  .7693(3)  .16706(15)  .0646(7) Uani d . 1 . . C
  H14  .8636  .8539  .1400  .078 Uiso calc R 1 . . H
  O2 1.06715(11)  .5643(2)  .26161(10)  .0757(6) Uani d . 1 . . O
  C15 1.11334(16)  .4803(3)  .21717(14)  .0564(6) Uani d . 1 . . C
  C16 1.19503(17)  .4218(3)  .25149(15)  .0612(7) Uani d D 1 . . C
  C17 1.24424(19)  .3371(3)  .2103(2)  .0789(9) Uani d . 1 . . C
  H17 1.2991  .2981  .2324  .095 Uiso calc R 1 . . H
  C18 1.21306(18)  .3098(3)  .13704(18)  .0750(8) Uani d . 1 . . C
  H18 1.2474  .2521  .1104  .090 Uiso calc R 1 . . H
  C19 1.13254(17)  .3652(3)  .10176(15)  .0598(7) Uani d . 1 . . C
  C20 1.08300(17)  .4518(3)  .14389(14)  .0584(7) Uani d . 1 . . C
  H20 1.0282  .4909  .1216  .070 Uiso calc R 1 . . H
  C21 1.09538(18)  .3283(3)  .02324(15)  .0671(7) Uani d . 1 . . C
  H21A 1.1455  .3129  -.0039  .081 Uiso calc R 1 . . H
  H21B 1.0607  .4094  .0008  .081 Uiso calc R 1 . . H
  C22 1.03505(17)  .1957(3)  .01500(15)  .0670(7) Uani d . 1 . . C
  H22A 1.0124  .1808  -.0371  .080 Uiso calc R 1 . . H
  H22B 1.0712  .1126  .0327  .080 Uiso calc R 1 . . H
  C23  .95513(17)  .2065(3)  .05718(14)  .0548(6) Uani d . 1 . . C
  C24  .87992(16)  .2865(3)  .02916(13)  .0568(6) Uani d . 1 . . C
  H24  .8771  .3309  -.0167  .068 Uiso calc R 1 . . H
  C25  .80829(16)  .3011(3)  .06906(14)  .0580(7) Uani d . 1 . . C
  C26  .81165(17)  .2364(3)  .13696(14)  .0630(7) Uani d . 1 . . C
  H26  .7639  .2465  .1637  .076 Uiso calc R 1 . . H
  C27  .88635(18)  .1565(3)  .16490(15)  .0641(7) Uani d . 1 . . C
  H27  .8889  .1117  .2107  .077 Uiso calc R 1 . . H
  C28  .95829(18)  .1422(3)  .12528(15)  .0636(7) Uani d . 1 . . C
  H28 1.0089  .0888  .1450  .076 Uiso calc R 1 . . H
  O3A  .6354(4)  .1114(5)  .0583(3)  .0871(15) Uani d PDU  .514(7) . . O
  C29A  .6391(6)  .0839(11)  -.0174(4)  .103(2) Uani d PDU  .514(7) . . C
  H29A  .6448  -.0175  -.0248  .155 Uiso calc PR  .514(7) . . H
  H29B  .6904  .1324  -.0317  .155 Uiso calc PR  .514(7) . . H
  H29C  .5846  .1181  -.0471  .155 Uiso calc PR  .514(7) . . H
  O3B  .6523(4)  .1580(6)  .0230(4)  .0912(17) Uani d PDU  .486(7) . . O
  C29B  .5984(6)  .0340(7)  .0015(6)  .104(2) Uani d PDU  .486(7) . . C
  H29D  .6293  -.0263  -.0292  .156 Uiso calc PR  .486(7) . . H
  H29E  .5411  .0630  -.0257  .156 Uiso calc PR  .486(7) . . H
  H29F  .5887  -.0182  .0449  .156 Uiso calc PR  .486(7) . . H
  O4  .50610(12)  .6407(2)  .12934(11)  .0835(6) Uani d D 1 . . O
  C30  .42074(19)  .6454(5)  .1550(2)  .1081(12) Uani d D 1 . . C
  H30A  .4068  .7428  .1662  .162 Uiso calc R 1 . . H
  H30B  .4234  .5878  .1989  .162 Uiso calc R 1 . . H
  H30C  .3745  .6088  .1173  .162 Uiso calc R 1 . . H
  O5 1.21803(12)  .4541(2)  .32551(11)  .0797(6) Uani d D 1 . . O
  C31 1.2981(2)  .3910(4)  .3634(2)  .1196(14) Uani d D 1 . . C
  H31A 1.3068  .4203  .4144  .179 Uiso calc R 1 . . H
  H31B 1.3490  .4215  .3409  .179 Uiso calc R 1 . . H
  H31C 1.2930  .2883  .3605  .179 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
  O1  .0638(12)  .1041(15)  .0610(11)  .0267(11)  .0117(9)  .0012(10)
  C1  .0504(15)  .095(2)  .0563(16)  .0115(16)  .0059(12)  -.0055(14)
  C2  .071(2)  .085(2)  .105(3)  .0066(18)  -.0164(18)  -.0312(19)
  C3  .0577(19)  .099(3)  .122(3)  -.0139(19)  -.0080(18)  -.007(2)
  C4  .0516(16)  .106(3)  .081(2)  -.0031(18)  .0042(15)  -.0009(18)
  C5  .0448(14)  .094(2)  .0559(15)  .0058(15)  .0038(12)  .0018(14)
  C6  .0480(14)  .0822(18)  .0475(14)  .0099(14)  .0065(11)  .0040(13)
  C7  .0555(16)  .0837(19)  .0622(17)  .0163(14)  .0163(13)  .0168(14)
  C8  .0547(15)  .0646(16)  .0831(19)  .0124(13)  .0237(14)  .0029(14)
  C9  .0533(14)  .0505(14)  .0586(15)  .0030(12)  .0172(11)  -.0078(12)
  C10  .0523(15)  .0605(16)  .0830(19)  -.0047(12)  .0167(13)  .0060(14)
  C11  .0635(16)  .0546(15)  .0735(17)  .0025(13)  .0096(14)  .0040(13)
  C12  .0525(15)  .0675(17)  .0527(14)  .0031(13)  .0062(12)  -.0108(13)
  C13  .0559(16)  .0764(19)  .0769(19)  -.0172(15)  .0094(14)  .0048(15)
  C14  .0696(17)  .0529(15)  .0725(18)  -.0050(13)  .0146(14)  .0044(13)
  O2  .0530(11)  .1058(15)  .0652(12)  .0098(10)  -.0008(9)  -.0158(11)
  C15  .0494(14)  .0606(15)  .0599(16)  -.0026(12)  .0114(12)  .0027(12)
  C16  .0484(15)  .0651(16)  .0675(17)  -.0141(13)  .0009(13)  .0116(14)
  C17  .0475(15)  .0796(19)  .109(3)  .0066(15)  .0091(17)  .0025(18)
  C18  .0533(17)  .0761(19)  .099(2)  .0034(15)  .0213(16)  -.0040(17)
  C19  .0542(15)  .0561(15)  .0731(17)  -.0025(13)  .0229(13)  .0026(13)
  C20  .0492(13)  .0620(15)  .0643(17)  .0046(12)  .0102(12)  .0050(13)
  C21  .0678(17)  .0698(17)  .0709(18)  .0017(14)  .0331(14)  -.0008(14)
  C22  .0679(17)  .0645(16)  .0732(18)  .0079(14)  .0258(14)  -.0108(14)
  C23  .0603(15)  .0493(13)  .0579(15)  -.0011(12)  .0188(12)  -.0104(12)
  C24  .0636(16)  .0568(14)  .0515(14)  .0014(13)  .0131(12)  -.0095(12)
  C25  .0557(15)  .0631(15)  .0554(15)  .0058(13)  .0086(12)  -.0128(13)
  C26  .0607(16)  .0705(17)  .0604(16)  .0024(14)  .0175(13)  -.0074(13)
  C27  .0725(18)  .0638(16)  .0588(15)  .0043(14)  .0188(14)  .0040(13)
  C28  .0618(16)  .0564(15)  .0741(18)  .0112(13)  .0151(14)  .0015(13)
  O3A  .091(3)  .084(3)  .087(3)  -.011(2)  .018(3)  -.006(2)
  C29A  .110(5)  .110(5)  .097(4)  -.012(4)  .041(4)  -.016(4)
  O3B  .086(3)  .083(3)  .106(4)  -.012(3)  .016(3)  -.027(3)
  C29B  .102(5)  .081(4)  .130(5)  -.023(4)  .022(4)  -.015(4)
  O4  .0530(11)  .1042(16)  .0978(15)  .0167(11)  .0254(10)  -.0053(12)
  C30  .0576(19)  .157(3)  .115(3)  .017(2)  .0314(19)  -.014(3)
  O5  .0589(11)  .0918(14)  .0826(14)  -.0054(10)  -.0070(10)  .0129(11)
  C31  .083(2)  .138(3)  .120(3)  .010(2)  -.043(2)  .008(3)
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
  O1 C25 . 1.389(3) y
  O1 C1 . 1.403(3) y
  C1 C6 . 1.377(4) ?
  C1 C2 . 1.399(4) ?
  C2 C3 . 1.386(5) ?
  C2 O3A . 1.414(5) y
  C2 O3B . 1.419(5) y
  C3 C4 . 1.363(5) ?
  C3 H3 .  .9300 ?
  C4 C5 . 1.371(4) ?
  C4 H4 .  .9300 ?
  C5 O4 . 1.374(3) y
  C5 C6 . 1.412(3) ?
  C6 C7 . 1.500(4) ?
  C7 C8 . 1.534(4) ?
  C7 H7A .  .9700 ?
  C7 H7B .  .9700 ?
  C8 C9 . 1.503(3) ?
  C8 H8A .  .9700 ?
  C8 H8B .  .9700 ?
  C9 C10 . 1.376(4) ?
  C9 C14 . 1.384(3) ?
  C10 C11 . 1.383(4) ?
  C10 H10 .  .9300 ?
  C11 C12 . 1.369(3) ?
  C11 H11 .  .9300 ?
  C12 C13 . 1.358(4) ?
  C12 O2 . 1.402(3) y
  C13 C14 . 1.389(4) ?
  C13 H13 .  .9300 ?
  C14 H14 .  .9300 ?
  O2 C15 . 1.386(3) y
  C15 C20 . 1.371(4) ?
  C15 C16 . 1.394(3) ?
  C16 O5 . 1.376(3) y
  C16 C17 . 1.378(4) ?
  C17 C18 . 1.371(4) ?
  C17 H17 .  .9300 ?
  C18 C19 . 1.374(4) ?
  C18 H18 .  .9300 ?
  C19 C20 . 1.402(3) ?
  C19 C21 . 1.495(4) ?
  C20 H20 .  .9300 ?
  C21 C22 . 1.523(4) ?
  C21 H21A .  .9700 ?
  C21 H21B .  .9700 ?
  C22 C23 . 1.521(3) ?
  C22 H22A .  .9700 ?
  C22 H22B .  .9700 ?
  C23 C28 . 1.374(4) ?
  C23 C24 . 1.379(3) ?
  C24 C25 . 1.391(3) ?
  C24 H24 .  .9300 ?
  C25 C26 . 1.373(4) ?
  C26 C27 . 1.372(4) ?
  C26 H26 .  .9300 ?
  C27 C28 . 1.391(4) ?
  C27 H27 .  .9300 ?
  C28 H28 .  .9300 ?
  O3A C29A . 1.416(6) y
  C29A H29A .  .9600 ?
  C29A H29B .  .9600 ?
  C29A H29C .  .9600 ?
  O3B C29B . 1.428(6) y
  C29B H29D .  .9600 ?
  C29B H29E .  .9600 ?
  C29B H29F .  .9600 ?
  O4 C30 . 1.425(3) y
  C30 H30A .  .9600 ?
  C30 H30B .  .9600 ?
  C30 H30C .  .9600 ?
  O5 C31 . 1.414(3) y
  C31 H31A .  .9600 ?
  C31 H31B .  .9600 ?
  C31 H31C .  .9600 ?