data_2006393
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  1093
_journal_page_last  1097
_publ_section_title
;
Four Methyl Azolyl-3-propenoates
;
loop_
_publ_author_name
 'Blake, Alexander J.'
 'McNab, Hamish' .
 'Thornley, Craig' 'Deceased'
_chemical_formula_moiety  'C7 H8 N2 O2'
_chemical_formula_sum  'C7 H8 N2 O2'
_chemical_formula_weight  152.15
_symmetry_cell_setting  orthorhombic
_symmetry_space_group_name_H-M  'P b c a'
loop_
_symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 '-x, y+1/2, -z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 'x, -y-1/2, z-1/2'
 '-x-1/2, y-1/2, z'
_cell_length_a  9.706(2)
_cell_length_b  8.9898(9)
_cell_length_c  17.714(3)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  1545.6(4)
_cell_formula_units_Z  8
_cell_measurement_temperature  277(2)
_exptl_crystal_density_diffrn  1.308
_diffrn_ambient_temperature  277(2)
_refine_ls_R_factor_obs   .0438
_refine_ls_wR_factor_obs   .0969
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 N1  .6817(2)  .2123(3)  .27779(14)  .0463(7) Uani d . 1 . N
 H1  .604(3)  .224(3)  .2605(16)  .056 Uiso d . 1 . H
 C2  .7948(2)  .2694(3)  .24529(16)  .0427(7) Uani d . 1 . C
 N3  .9076(2)  .2196(3)  .27997(15)  .0516(7) Uani d . 1 . N
 C4  .8617(3)  .1289(4)  .33612(18)  .0550(8) Uani d . 1 . C
 H4  .9177  .0788  .3703  .066 Uiso calc R 1 . H
 C5  .7224(3)  .1224(4)  .33488(17)  .0533(8) Uani d . 1 . C
 H5  .6660  .0673  .3668  .064 Uiso calc R 1 . H
 C6  .7958(3)  .3726(3)  .18357(16)  .0485(7) Uani d . 1 . C
 H6  .8819  .3981  .1644  .058 Uiso calc R 1 . H
 C7  .6885(3)  .4353(3)  .15092(16)  .0492(8) Uani d . 1 . C
 H7  .6005  .4128  .1682  .059 Uiso calc R 1 . H
 C8  .7048(3)  .5398(3)  .08804(17)  .0539(8) Uani d . 1 . C
 O8  .8112(3)  .5719(3)  .05851(15)  .0823(8) Uani d . 1 . O
 O9  .5829(2)  .5979(2)  .06818(12)  .0649(7) Uani d . 1 . O
 C9  .5836(4)  .7025(4)  .0057(2)  .0827(12) Uani d . 1 . C
 H9A  .4905  .7280  -.0073  .124 Uiso calc R 1 . H
 H9B  .6280  .6579  -.0371  .124 Uiso calc R 1 . H
 H9C  .6326  .7907  .0202  .124 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
 N1  .0278(12)  .0533(15)  .0578(16)  .0005(12)  -.0010(11)  -.0032(13)
 C2  .0289(12)  .0459(15)  .0532(16)  -.0036(14)  .0027(14)  -.0095(15)
 N3  .0288(11)  .0613(16)  .0648(17)  .0021(12)  -.0013(12)  -.0080(15)
 C4  .0447(16)  .066(2)  .0547(18)  .0089(17)  -.0068(15)  -.0060(19)
 C5  .0411(17)  .063(2)  .0560(17)  -.0008(16)  .0008(15)  .0019(17)
 C6  .0352(13)  .0493(17)  .0611(18)  -.0066(15)  .0081(15)  -.0064(15)
 C7  .0406(16)  .0499(17)  .0572(17)  -.0052(14)  .0045(15)  -.0043(15)
 C8  .0545(17)  .0459(17)  .0613(19)  -.0051(17)  .0058(17)  -.0019(15)
 O8  .0711(16)  .0749(18)  .101(2)  -.0006(14)  .0297(15)  .0245(15)
 O9  .0601(14)  .0674(15)  .0674(15)  -.0049(12)  -.0076(12)  .0128(13)
 C9  .110(3)  .067(2)  .072(2)  -.014(2)  -.021(2)  .018(2)
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
 N1 C2 . 1.342(3) Yes
 N1 C5 . 1.354(4) Yes
 C2 N3 . 1.333(3) Yes
 C2 C6 . 1.433(4) Yes
 N3 C4 . 1.361(4) Yes
 C4 C5 . 1.353(4) Yes
 C6 C7 . 1.318(4) Yes
 C7 C8 . 1.465(4) Yes
 C8 O8 . 1.194(4) Yes
 C8 O9 . 1.340(4) Yes
 O9 C9 . 1.452(4) Yes