#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011913.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_2011913 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 452 _journal_page_last 454 _publ_section_title ; N-Hydroxypropanamide forms a three-dimensional hydrogen-bonded framework structure ; loop_ _publ_author_name 'Ferguson, George' 'Glidewell, Christopher' _chemical_name_common 'ethylhydroxamic acid' _chemical_formula_moiety 'C3 H7 N O2' _chemical_formula_sum 'C3 H7 N O2' _chemical_formula_weight 89.10 _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 12.052(3) _cell_length_b 8.009(3) _cell_length_c 14.354(3) _cell_angle_alpha 90 _cell_angle_beta 92.35(2) _cell_angle_gamma 90 _cell_volume 1384.3(7) _cell_formula_units_Z 12 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.282 _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 O11 .16302(8) .37086(14) .32034(9) .0536(3) Uani d . 1 . . O O12 .12245(8) .05820(13) .37449(7) .0456(3) Uani d . 1 . . O N1 .04621(8) .18708(15) .38178(8) .0372(3) Uani d . 1 . . N C11 .07007(10) .33463(17) .34863(9) .0348(3) Uani d . 1 . . C C12 -.02402(11) .45828(19) .34589(11) .0433(3) Uani d . 1 . . C C13 .00887(14) .6290(2) .38140(13) .0562(4) Uani d . 1 . . C O21 .15986(7) .57334(15) .04293(7) .0483(3) Uani d . 1 . . O O22 .20525(8) .64442(13) .22256(7) .0427(3) Uani d . 1 . . O N2 .28637(8) .60463(15) .16042(8) .0376(3) Uani d . 1 . . N C21 .25830(10) .57854(17) .07233(9) .0351(3) Uani d . 1 . . C C22 .35365(11) .5567(2) .00888(10) .0462(4) Uani d . 1 . . C C23 .35481(16) .6881(3) -.06606(13) .0671(5) Uani d . 1 . . C O31 .50451(8) .08237(15) .23862(8) .0496(3) Uani d . 1 . . O O32 .45586(9) .31530(15) .36718(8) .0503(3) Uani d . 1 . . O N3 .37691(9) .23735(16) .30936(9) .0423(3) Uani d . 1 . . N C31 .40608(10) .12399(17) .24912(10) .0375(3) Uani d . 1 . . C C32 .31184(12) .0503(2) .19124(12) .0491(4) Uani d . 1 . . C C33 .31564(16) .0997(3) .09140(14) .0723(6) Uani d . 1 . . C H12 .1322 .0128 .4254 .068 Uiso calc R 1 . . H H1 -.0159 .1703 .4077 .045 Uiso calc R 1 . . H H12A -.0831 .4155 .3831 .052 Uiso calc R 1 . . H H12B -.0531 .4685 .2821 .052 Uiso calc R 1 . . H H13A .0432 .6192 .4427 .084 Uiso calc R 1 . . H H13B -.0560 .6982 .3839 .084 Uiso calc R 1 . . H H13C .0604 .6784 .3402 .084 Uiso calc R 1 . . H H22 .1902 .5614 .2530 .064 Uiso calc R 1 . . H H2 .3547 .5971 .1795 .045 Uiso calc R 1 . . H H22A .3486 .4473 -.0200 .055 Uiso calc R 1 . . H H22B .4229 .5615 .0456 .055 Uiso calc R 1 . . H H23A .2864 .6838 -.1027 .101 Uiso calc R 1 . . H H23B .4159 .6681 -.1054 .101 Uiso calc R 1 . . H H23C .3628 .7963 -.0378 .101 Uiso calc R 1 . . H H32 .4750 .4031 .3432 .075 Uiso calc R 1 . . H H3 .3080 .2636 .3130 .051 Uiso calc R 1 . . H H32A .3149 -.0705 .1959 .059 Uiso calc R 1 . . H H32B .2420 .0869 .2157 .059 Uiso calc R 1 . . H H33A .3036 .2179 .0857 .108 Uiso calc R 1 . . H H33B .2588 .0413 .0558 .108 Uiso calc R 1 . . H H33C .3870 .0720 .0683 .108 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 O11 .0317(5) .0521(6) .0784(8) .0049(4) .0193(5) .0184(6) O12 .0445(5) .0481(6) .0446(5) .0145(4) .0054(4) .0095(4) N1 .0256(5) .0436(6) .0427(6) .0034(4) .0056(4) .0060(5) C11 .0255(6) .0445(7) .0345(6) .0023(5) .0024(5) .0034(5) C12 .0312(6) .0484(8) .0502(8) .0074(6) .0018(6) .0044(6) C13 .0560(9) .0511(9) .0624(10) .0063(7) .0140(8) -.0039(8) O21 .0266(5) .0720(7) .0463(6) .0015(4) -.0008(4) -.0150(5) O22 .0426(5) .0453(6) .0413(5) .0016(4) .0134(4) .0008(4) N2 .0255(5) .0491(7) .0383(6) .0012(5) .0028(4) -.0006(5) C21 .0262(6) .0381(7) .0411(7) .0012(5) .0030(5) -.0038(5) C22 .0309(6) .0637(10) .0446(8) .0037(6) .0078(6) -.0067(7) C23 .0664(11) .0741(12) .0622(11) -.0079(9) .0219(9) .0051(9) O31 .0274(5) .0599(7) .0614(7) .0068(4) .0002(4) -.0054(5) O32 .0449(6) .0546(7) .0509(6) -.0078(5) -.0063(5) -.0010(5) N3 .0250(5) .0468(7) .0553(7) -.0010(5) .0015(5) -.0017(6) C31 .0259(6) .0384(7) .0482(7) -.0013(5) .0022(5) .0084(6) C32 .0329(7) .0487(8) .0654(10) -.0083(6) -.0001(6) -.0033(7) C33 .0613(11) .0925(15) .0619(11) -.0137(10) -.0109(9) .0024(10) 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 O11 C11 . 1.2414(15) ? O12 N1 . 1.3887(15) ? O12 H12 . .82 ? N1 C11 . 1.3103(18) ? N1 H1 . .86 ? C11 C12 . 1.5048(18) ? C12 C13 . 1.507(2) ? C12 H12A . .97 ? C12 H12B . .97 ? C13 H13A . .96 ? C13 H13B . .96 ? C13 H13C . .96 ? O21 C21 . 1.2435(15) ? O22 N2 . 1.3872(14) ? O22 H22 . .82 ? N2 C21 . 1.3121(17) ? N2 H2 . .86 ? C21 C22 . 1.5055(18) ? C22 C23 . 1.506(3) ? C22 H22A . .97 ? C22 H22B . .97 ? C23 H23A . .96 ? C23 H23B . .96 ? C23 H23C . .96 ? O31 C31 . 1.2472(16) ? O32 N3 . 1.3854(15) ? O32 H32 . .82 ? N3 C31 . 1.3117(19) ? N3 H3 . .86 ? C31 C32 . 1.501(2) ? C32 C33 . 1.489(3) ? C32 H32A . .97 ? C32 H32B . .97 ? C33 H33A . .96 ? C33 H33B . .96 ? C33 H33C . .96 ?