data_2000255
_journal_name_full 'Acta Cryst. C'
_journal_year   1991
_journal_volume  47
_journal_page_first  1943
_journal_page_last  1945
loop_
_publ_author_name
 'Bird, C.W.'
 'Nyburg, S.C.'
 'Parkins, A.W.'
_chemical_formula_sum  'C12 H13 N3 O'
_chemical_formula_weight  215.25
_symmetry_cell_setting  triclinic
_symmetry_space_group_name_H-M  'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_cell_length_a  6.678(3)
_cell_length_b  9.635(3)
_cell_length_c  9.947(5)
_cell_angle_alpha  114.79(3)
_cell_angle_beta  106.01(4)
_cell_angle_gamma  90.39(4)
_cell_volume  553.0
_cell_formula_units_Z  2
_exptl_crystal_density_diffrn  1.29
_exptl_crystal_density_meas  ?
_exptl_crystal_F_000  228
_exptl_absorpt_coefficient_mu  0.655
_diffrn_radiation_type  Cu
_diffrn_radiation_wavelength  1.5418
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
 C1 .7019(3) 1.0479(2)   .4118(2)
 C2 .7778(3) 1.3057(2)   .6229(2)
 C3 .5445(4) 1.3161(3) .5735(3)
 C4 .4332(3) 1.2213(3)   .4037(3)
 C5 .4467(3) .9680(2)   .1834(2)
 C6 .2748(4) .9452(3) .0580(3)
 C7 .2465(4) .8087(3) -.0753(3)
 C8 .3858(4) .7037(3) -.0819(3)
 C9 .5592(4) .7283(3) .0442(3)
 C10 .5895(3) .8634(2)   .1792(2)
 C11 .8968(4) 1.3840(3) .5576(3)
 C12 .8668(5) 1.3790(3) .7998(3)
 N1 .8020(3) 1.14045(19) .56287(19)
 N2 .5203(2)   1.08913(18) .33521(18)
 N3 .7498(3) .91611(19) .32327(19)
 O1 .2778(3) 1.2511(2)   .3293(2)
 H1 .933(4) 1.121(3)   .596(3)
 H3A .523(3) 1.421(3) .599(2)
 H3B .470(3) 1.281(3)   .630(3)
 H6 .179(4) 1.020(3) .066(3)
 H7 .123(4) .784(3) -.163(3)
 H8 .362(4) .610(3) -.179(3)
 H9 .660(4) .659(3) .039(3)
 H11A 1.054(4) 1.370(3) .585(3)
 H11B .882(4) 1.501(3) .599(3)
 H11C .836(4) 1.335(3) .436(3)
 H12A .789(4) 1.331(3) .844(3)
 H12B 1.020(4) 1.375(3) .827(3)
 H12C .850(4) 1.494(3) .844(3)