data_2000694
_journal_name_full  'Acta Cryst.'
_journal_year  1992
_journal_volume  C48
_journal_page_first  1479
_journal_page_last  1484
loop_
_publ_author_name
 'Agmon, I.'
 'Ashkenazi, P.'
 'Kaftory, M.'
_chemical_formula_sum  'C20 H19 N3 O4'
_chemical_formula_weight  365.39
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_cell_length_a  13.474(7)
_cell_length_b  11.422(6)
_cell_length_c  11.534(6)
_cell_angle_alpha  90.
_cell_angle_beta  97.73(2)
_cell_angle_gamma  90.
_cell_volume  1758.95
_cell_formula_units_Z  4
_exptl_crystal_density_diffrn  1.379
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  768
_exptl_absorpt_coefficient_mu  0.059
_diffrn_radiation_type  Mo
_diffrn_radiation_wavelength  0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 O(1) .4145(2) -.0270(3) -.4148(3) .0575(8)
 O(2) .4001(2) .2332(2) -.1170(2) .0474(7)
 O(3) .8037(2) .0754(2) .0141(2) .0502(8)
 O(4) .7683(2) .2484(3) -.3340(2) .0570(8)
 N(1) .5358(2) .0836(3) -.3037(3) .0399(8)
 N(2) .3772(2) .1177(3) -.2858(3) .0405(8)
 N(3) .5307(2) .1665(3) -.2107(3) .0375(8)
 C(1) .6184(3) -.0036(3) -.2732(3) .0368(9)
 C(2) .6062(3) -.0530(3) -.1557(4) .0417(10)
 C(3) .6054(3) .0262(4) -.0720(3) .0411(10)
 C(4) .6144(3) .1505(3) -.1134(3) .0348(9)
 C(5) .7105(3) .1671(3) -.1693(3) .0339(9)
 C(6) .7150(3) .0686(3) -.2626(3) .0348(9)
 C(7) .4402(3) .0484(4) -.3430(3) .0412(10)
 C(8) .4322(3) .1774(3) -.1935(3) .0373(10)
 C(9) .2713(3) .1162(3) -.3127(4) .0422(10)
 C(10) .2131(3) .0884(4) -.2276(4) .0502(11)
 C(11) .1105(4) .0823(4) -.2573(5) .0671(14)
 C(12) .0664(4) .1024(5) -.3697(5) .0719(15)
 C(13) .1260(4) .1313(5) -.4536(4) .0737(15)
 C(14) .2285(3) .1394(4) -.4257(4) .0541(12)
 C(15) .8104(3) .1191(3) -.0997(3) .0386(9)
 C(16) .8063(3) .0196(3) -.1878(3) .0367(9)
 C(17) .7177(3) .2806(3) -.2369(3) .0457(10)
 C(18) .7325(3) .1347(4) -.3734(3) .0454(11)
 C(19) .8595(3) -.0756(4) -.1934(4) .0575(12)
 C(20) .9014(3) .1983(4) -.0951(4) .0556(11)
 H(1) .611(2) -.064(3) -.337(2) ?
 H(2) .599(2) -.134(3) -.146(3) ?
 H(3) .599(2) -.016(3) .013(3) ?
 H(4) .603(2) .210(2) -.054(2) ?
 H(10) .244(2) .075(3) -.146(3) ?
 H(11) .069(3) .066(3) -.200(3) ?
 H(12) -.010(3) .087(4) -.393(4) ?
 H(13) .095(3) .153(3) -.534(3) ?
 H(14) .275(3) .161(4) -.488(4) ?
 H(171) .646(2) .312(3) -.268(2) ?
 H(172) .760(2) .336(3) -.191(3) ?
 H(181) .788(3) .093(3) -.408(3) ?
 H(182) .666(2) .139(3) -.429(3) ?
 H(191) .912(3) -.089(3) -.135(3) ?
 H(192) .840(3) -.128(3) -.259(3) ?
 H(201) .888(3) .263(4) -.045(3) ?
 H(202) .911(3) .225(3) -.179(3) ?
 H(203) .963(3) .157(4) -.064(3) ?
 H(O) .796(3) .136(4) .056(4) ?