#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010914.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_2010914 loop_ _publ_author_name 'Tenon, J.A.' 'Carles, M.' 'Aycard, J.P.' _publ_section_title ; N-M\'ethyl succinimide ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 568 _journal_page_last 569 _journal_volume 56 _journal_year 2000 _chemical_formula_sum 'C5 H7 N O2' _chemical_formula_weight 113.12 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.00 _cell_angle_beta 106.280(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4.00 _cell_length_a 9.1010(10) _cell_length_b 6.0730(10) _cell_length_c 10.3120(10) _cell_measurement_temperature 294 _cell_volume 547.1(2) _diffrn_ambient_temperature 294 _exptl_crystal_density_diffrn 1.37 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _[local]_cod_chemical_formula_sum_orig 'C5 H7 N1 O2' _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 8 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2010914 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z -x+1/2,y+1/2,-z+1/2 x+1/2,-y+1/2,z+1/2 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 C1 .0429(8) .0500(10) .0560(10) -.0004(8) .0055(8) .0010(9) C2 .0558(9) .0413(9) .0554(9) -.0017(8) .0117(8) .0053(9) C3 .0428(7) .0456(9) .0423(8) -.0066(7) .0131(6) -.0050(8) N4 .0377(6) .0390(6) .0409(7) .0019(6) .0078(5) .0013(7) C5 .0400(7) .0375(8) .0497(9) -.0031(7) .0140(6) -.0035(8) O3 .0504(6) .0764(8) .0753(9) -.0248(6) .0068(7) .0050(8) O5 .0569(7) .0526(7) .0898(9) -.0148(6) .0209(7) .0089(7) C4 .0590(10) .0620(10) .0570(10) .0070(10) .0043(9) .0170(10) 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_occupancy C1 .2900(2) -.1087(3) 1.0042(2) .0513(5) Uani 1.00 C2 .1698(2) -.2878(3) .9770(2) .0516(5) Uani 1.00 C3 .0352(2) -.1921(3) .8737(2) .0433(4) Uani 1.00 N4 .07880(10) .0054(2) .83190(10) .0398(4) Uani 1.00 C5 .2292(2) .0578(3) .8959(2) .0421(4) Uani 1.00 O3 -.09160(10) -.2692(2) .83040(10) .0696(4) Uani 1.00 O5 .29450(10) .2163(2) .86810(10) .0664(4) Uani 1.00 C4 -.0179(2) .1313(3) .7206(2) .0617(6) Uani 1.00 H11 .3940 -.1570 1.0030 .0507 Uiso 1.00 H12 .2980 -.0390 1.0880 .0507 Uiso 1.00 H21 .1400 -.3460 1.0650 .0507 Uiso 1.00 H22 .2010 -.4230 .9370 .0507 Uiso 1.00 H41 .0130 .2740 .7340 .0507 Uiso 1.00 H42 -.0030 .0760 .6260 .0507 Uiso 1.00 H43 -.1350 .1180 .7280 .0507 Uiso 1.00 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag C1 C2 . . 1.512(2) yes C1 C5 . . 1.493(2) yes C1 H11 . . .9933 ? C1 H12 . . .9503 ? C2 C3 . . 1.497(2) yes C2 H21 . . 1.0787 ? C2 H22 . . .9922 ? C3 N4 . . 1.371(2) yes C3 O3 . . 1.209(2) yes N4 C5 . . 1.380(2) yes N4 C4 . . 1.452(2) yes C5 O5 . . 1.207(2) yes C4 H41 . . .9091 ? C4 H42 . . 1.0743 ? C4 H43 . . 1.0935 ?