#------------------------------------------------------------------------------ #$Date: 2011-01-02 22:00:31 +0200 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2011801.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_2011801 loop_ _publ_author_name 'Zaleski, Jacek' 'Daszkiewicz, Zdzis\/law' 'Kyzio\/l, Janusz B.' _publ_section_title ; 1-Nitroindoline ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 304 _journal_page_last 305 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'C8 H8 N2 O2' _chemical_formula_sum 'C8 H8 N2 O2' _chemical_formula_weight 164.16 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 116.80(3) _cell_angle_beta 104.04(3) _cell_angle_gamma 92.53(3) _cell_formula_units_Z 2 _cell_length_a 5.886(2) _cell_length_b 8.402(3) _cell_length_c 8.923(3) _cell_measurement_temperature 293(2) _cell_volume 376.1(2) _diffrn_ambient_temperature 295(2) _exptl_crystal_density_diffrn 1.450 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2011801 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 C1 .03253(18) .76359(13) .46292(13) .0372(2) Uani d . 1 . . C C2 -.12229(18) .70046(14) .52725(13) .0382(2) Uani d . 1 . . C C3 -.0669(2) .75623(19) .70445(15) .0511(3) Uani d . 1 . . C C4 .1423(3) .8750(2) .81636(16) .0586(3) Uani d . 1 . . C C5 .2939(2) .93635(18) .75082(17) .0564(3) Uani d . 1 . . C C6 .2431(2) .88204(16) .57318(17) .0494(3) Uani d . 1 . . C N7 -.06979(17) .68569(14) .28014(12) .0463(2) Uani d . 1 . . N C8 -.3063(2) .57703(19) .21843(15) .0490(3) Uani d . 1 . . C C9 -.3355(2) .57295(17) .38166(15) .0458(3) Uani d . 1 . . C O11 .21270(19) .81134(16) .22450(14) .0695(3) Uani d . 1 . . O O12 -.1192(2) .65732(15) .01832(12) .0685(3) Uani d . 1 . . O N10 .0130(2) .72110(15) .16956(13) .0514(3) Uani d . 1 . . N H3 -.175(3) .716(2) .753(2) .082(5) Uiso d . 1 . . H H4 .185(3) .911(3) .936(3) .088(6) Uiso d . 1 . . H H5 .439(3) 1.016(2) .823(2) .067(4) Uiso d . 1 . . H H6 .342(3) .920(2) .525(2) .065(4) Uiso d . 1 . . H H9A -.484(3) .614(2) .401(2) .066(4) Uiso d . 1 . . H H8A -.414(3) .642(2) .181(2) .063(4) Uiso d . 1 . . H H9B -.338(3) .448(2) .366(2) .062(4) Uiso d . 1 . . H H8B -.304(3) .458(2) .126(2) .071(5) Uiso d . 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 C1 .0391(5) .0382(5) .0365(5) .0059(4) .0108(4) .0199(4) C2 .0392(5) .0419(5) .0365(5) .0063(4) .0115(4) .0211(4) C3 .0562(7) .0624(7) .0393(6) .0082(5) .0157(5) .0276(5) C4 .0661(8) .0635(8) .0348(6) .0095(6) .0053(5) .0189(5) C5 .0521(7) .0481(6) .0487(7) -.0018(5) -.0026(5) .0158(5) C6 .0446(6) .0461(6) .0551(7) -.0021(5) .0104(5) .0252(5) N7 .0487(5) .0566(6) .0360(5) -.0001(4) .0124(4) .0248(4) C8 .0462(6) .0561(7) .0384(5) .0002(5) .0041(4) .0222(5) C9 .0393(5) .0525(6) .0448(6) -.0001(4) .0102(4) .0242(5) O11 .0711(6) .0838(7) .0789(7) .0095(5) .0390(5) .0518(6) O12 .1010(8) .0766(7) .0429(5) .0260(6) .0270(5) .0373(5) N10 .0677(7) .0572(6) .0478(5) .0199(5) .0291(5) .0337(5) 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 C1 C6 . 1.383(2) y C1 C2 . 1.3880(10) y C1 N7 . 1.4060(10) y C2 C3 . 1.376(2) y C2 C9 . 1.499(2) y C3 C4 . 1.381(2) y C4 C5 . 1.374(2) y C5 C6 . 1.384(2) y N7 N10 . 1.3360(10) y N7 C8 . 1.462(2) y C8 C9 . 1.523(2) y O11 N10 . 1.226(2) y O12 N10 . 1.231(2) y C3 H3 . .98(2) ? C4 H4 . .93(2) ? C5 H5 . .94(2) ? C6 H6 . .92(2) ? C8 H8A . .95(2) ? C8 H8B . .97(2) ? C9 H9A . .98(2) ? C9 H9B . .99(2) ?