#------------------------------------------------------------------------------ #$Date: 2008-01-14 00:15:36 +0200 (Mon, 14 Jan 2008) $ #$Revision: 14 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200230.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_2200230 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o370 _journal_page_last o371 _publ_section_title ; 2,3-Cyclohexanopyrrolo[2,3-b]tropone ; loop_ _publ_author_name 'Kubo, Kanji' 'Tsujimoto, Teppei' 'Kato, Nobuo' 'Mori, Akira' _chemical_formula_moiety 'C13 H13 N O' _chemical_formula_sum 'C13 H13 N O' _chemical_formula_iupac 'C13 H13 N O' _chemical_formula_weight 199.24 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x-1/2, -y-1/2, z' _cell_length_a 8.778(2) _cell_length_b 15.3778(19) _cell_length_c 8.442(2) _cell_angle_alpha 90.00 _cell_angle_beta 113.590(18) _cell_angle_gamma 90.00 _cell_volume 1044.3(4) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.267 _diffrn_ambient_temperature 296(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 N1 .8866(3) .47307(18) .6722(3) .0523(7) Uani d . 1 . . N O1 .8557(3) .58737(16) .4107(3) .0838(9) Uani d . 1 . . O C1 .7595(4) .5952(2) .4868(4) .0588(9) Uani d . 1 . . C C2 .7684(4) .5361(2) .6203(4) .0500(8) Uani d . 1 . . C C3 .6758(4) .5282(2) .7237(4) .0516(8) Uani d . 1 . . C C4 .5378(4) .5784(3) .7150(5) .0655(10) Uani d . 1 . . C H4 .4864 .5609 .7870 .079 Uiso calc R 1 . . H C5 .4711(4) .6489(3) .6148(5) .0689(10) Uani d . 1 . . C H5 .3799 .6741 .6268 .083 Uiso calc R 1 . . H C6 .5230(4) .6883(2) .4956(4) .0676(10) Uani d . 1 . . C H6 .4651 .7386 .4453 .081 Uiso calc R 1 . . H C7 .6434(4) .6659(2) .4407(4) .0653(10) Uani d . 1 . . C H7 .6521 .7032 .3580 .078 Uiso calc R 1 . . H C8 .8752(4) .4257(2) .8049(4) .0520(8) Uani d . 1 . . C C9 .7453(4) .4580(2) .8372(4) .0553(9) Uani d . 1 . . C C10 .6976(5) .4197(3) .9737(4) .0717(10) Uani d . 1 . . C H10A .5885 .3933 .9194 .086 Uiso calc R 1 . . H H10B .6907 .4657 1.0491 .086 Uiso calc R 1 . . H C11 .8205(6) .3520(3) 1.0807(5) .0959(14) Uani d . 1 . . C H11A .9062 .3812 1.1773 .115 Uiso calc R 1 . . H H11B .7631 .3126 1.1280 .115 Uiso calc R 1 . . H C12 .9011(6) .3004(3) .9919(5) .1015(15) Uani d . 1 . . C H12A .8185 .2625 .9101 .122 Uiso calc R 1 . . H H12B .9839 .2637 1.0763 .122 Uiso calc R 1 . . H C13 .9855(4) .3520(2) .8948(4) .0621(9) Uani d . 1 . . C H13A 1.0921 .3738 .9753 .075 Uiso calc R 1 . . H H13B 1.0042 .3149 .8114 .075 Uiso calc R 1 . . H H1 .963(4) .458(2) .629(4) .080(11) 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 N1 .0469(16) .0591(17) .0578(17) -.0025(15) .0282(14) -.0001(15) O1 .0821(18) .0977(19) .102(2) .0229(15) .0681(17) .0341(16) C1 .050(2) .066(2) .066(2) -.0004(19) .0287(18) .0047(19) C2 .0423(17) .0536(19) .056(2) -.0035(18) .0217(15) -.0046(17) C3 .0502(18) .060(2) .052(2) -.0061(18) .0279(16) -.0071(18) C4 .059(2) .083(3) .066(2) -.002(2) .0376(19) -.010(2) C5 .064(2) .083(3) .068(2) .009(2) .035(2) -.006(2) C6 .054(2) .074(2) .070(2) .0123(19) .020(2) .003(2) C7 .059(2) .067(2) .072(2) .006(2) .028(2) .015(2) C8 .054(2) .055(2) .0496(19) -.0090(17) .0241(16) -.0038(17) C9 .057(2) .066(2) .053(2) -.0098(19) .0322(17) -.0071(18) C10 .078(3) .087(3) .062(2) -.005(2) .040(2) .001(2) C11 .114(3) .103(3) .087(3) .000(3) .057(3) .021(3) C12 .133(4) .095(3) .099(3) .021(3) .069(3) .032(3) C13 .056(2) .063(2) .064(2) -.0055(19) .0216(18) -.0009(19) 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 . 1.358(4) no N1 C8 . 1.374(4) no N1 H1 . .91(3) no O1 C1 . 1.254(4) no C1 C2 . 1.426(4) no C1 C7 . 1.432(4) no C2 C3 . 1.416(4) no C3 C4 . 1.414(4) no C3 C9 . 1.410(4) no C4 C5 . 1.356(5) no C4 H4 . .9300 ? C5 C6 . 1.398(4) no C5 H5 . .9300 ? C6 C7 . 1.358(4) no C6 H6 . .9300 ? C7 H7 . .9300 ? C8 C9 . 1.367(4) no C8 C13 . 1.487(4) ? C9 C10 . 1.495(4) ? C10 C11 . 1.511(5) ? C10 H10A . .9700 ? C10 H10B . .9700 ? C11 C12 . 1.455(5) ? C11 H11A . .9700 ? C11 H11B . .9700 ? C12 C13 . 1.528(5) ? C12 H12A . .9700 ? C12 H12B . .9700 ? C13 H13A . .9700 ? C13 H13B . .9700 ?