#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200481.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_2200481 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o844 _journal_page_last o845 _publ_section_title ; 10-Fluoro-6,7-dihydro-5H-benzo[6,7]cyclohepta[1,2-b]quinoline ; loop_ _publ_author_name 'Anwar Usman' ? 'Ibrahim Abdul Razak' 'Suchada Chantrapromma' 'Hoong-Kun Fun' 'Dipanjan Pan' 'Jayanta Kumar Ray' _chemical_formula_moiety 'C18 H14 F N' _chemical_formula_sum 'C18 H14 F N' _chemical_formula_iupac 'C18 H14 F N' _chemical_formula_weight 263.30 _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 8.4871(2) _cell_length_b 10.0561(2) _cell_length_c 16.01810(10) _cell_angle_alpha 90.00 _cell_angle_beta 96.5360(10) _cell_angle_gamma 90.00 _cell_volume 1358.21(4) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.288 _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 N1 .43909(15) .30774(14) .08522(8) .0431(4) Uani d . 1 . . N F1 -.05440(16) .64353(14) .12711(9) .1028(5) Uani d . 1 . . F C1 .31395(18) .38900(17) .09694(10) .0415(4) Uani d . 1 . . C C2 .2918(2) .50699(19) .04944(11) .0529(5) Uani d . 1 . . C H2A .3610 .5276 .0103 .064 Uiso calc R 1 . . H C3 .1703(2) .5908(2) .06039(13) .0623(5) Uani d . 1 . . C H3A .1563 .6690 .0294 .075 Uiso calc R 1 . . H C4 .0676(2) .5579(2) .11849(13) .0633(6) Uani d . 1 . . C C5 .0823(2) .4478(2) .16631(12) .0599(5) Uani d . 1 . . C H5A .0112 .4303 .2050 .072 Uiso calc R 1 . . H C6 .20792(18) .35916(18) .15651(10) .0434(4) Uani d . 1 . . C C7 .23437(19) .24116(18) .20343(10) .0488(4) Uani d . 1 . . C H7A .1669 .2190 .2431 .059 Uiso calc R 1 . . H C8 .35752(18) .15893(18) .19145(10) .0448(4) Uani d . 1 . . C C9 .3929(2) .0348(2) .24297(11) .0581(5) Uani d . 1 . . C H9A .3300 .0359 .2899 .070 Uiso calc R 1 . . H H9B .5037 .0358 .2658 .070 Uiso calc R 1 . . H C10 .3588(2) -.0935(2) .19359(12) .0633(6) Uani d . 1 . . C H10A .2453 -.1091 .1864 .076 Uiso calc R 1 . . H H10B .4084 -.1671 .2258 .076 Uiso calc R 1 . . H C11 .4192(2) -.09067(19) .10699(11) .0546(5) Uani d . 1 . . C H11A .4251 -.1812 .0867 .066 Uiso calc R 1 . . H H11B .3429 -.0433 .0682 .066 Uiso calc R 1 . . H C12 .5794(2) -.02609(18) .10638(10) .0459(4) Uani d . 1 . . C C13 .7114(2) -.1009(2) .09205(11) .0565(5) Uani d . 1 . . C H13A .7012 -.1924 .0849 .068 Uiso calc R 1 . . H C14 .8571(2) -.0420(2) .08821(12) .0637(6) Uani d . 1 . . C H14A .9443 -.0939 .0793 .076 Uiso calc R 1 . . H C15 .8736(2) .0940(2) .09765(12) .0612(6) Uani d . 1 . . C H15A .9717 .1339 .0949 .073 Uiso calc R 1 . . H C16 .7436(2) .1707(2) .11124(11) .0524(5) Uani d . 1 . . C H16A .7546 .2623 .1173 .063 Uiso calc R 1 . . H C17 .59613(18) .11180(18) .11594(10) .0436(4) Uani d . 1 . . C C18 .45825(17) .19700(17) .12975(9) .0406(4) Uani d . 1 . . C 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 .0447(8) .0424(9) .0433(8) -.0014(6) .0100(6) .0003(6) F1 .1134(11) .0875(11) .1180(11) .0544(8) .0588(9) .0191(8) C1 .0422(9) .0425(10) .0404(9) -.0014(7) .0065(7) -.0038(7) C2 .0567(11) .0495(12) .0555(11) .0034(8) .0189(8) .0040(9) C3 .0727(13) .0471(12) .0703(13) .0107(9) .0221(10) .0055(9) C4 .0693(13) .0565(14) .0682(13) .0229(10) .0253(10) -.0016(10) C5 .0595(12) .0668(15) .0577(12) .0097(9) .0258(9) .0008(10) C6 .0441(9) .0461(11) .0412(9) -.0010(7) .0101(7) -.0042(7) C7 .0501(10) .0594(12) .0389(9) -.0046(8) .0137(7) .0026(8) C8 .0469(10) .0524(11) .0349(8) -.0026(8) .0036(7) .0014(7) C9 .0615(12) .0689(14) .0446(10) .0080(10) .0085(8) .0185(9) C10 .0665(12) .0562(13) .0676(13) .0016(9) .0097(10) .0257(10) C11 .0596(11) .0447(11) .0576(11) -.0024(8) -.0017(9) .0050(8) C12 .0519(11) .0483(11) .0361(9) .0063(8) -.0010(7) .0064(7) C13 .0683(12) .0496(12) .0507(11) .0153(9) .0032(9) .0054(8) C14 .0555(12) .0746(16) .0610(13) .0232(10) .0065(9) .0056(11) C15 .0429(10) .0796(16) .0608(12) .0039(9) .0045(9) .0002(10) C16 .0501(11) .0566(12) .0504(11) -.0027(8) .0055(8) -.0024(8) C17 .0442(9) .0496(11) .0364(9) .0033(7) .0015(7) .0008(7) C18 .0391(9) .0462(11) .0360(8) -.0024(7) .0026(7) -.0014(7) 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 C18 . 1.323(2) yes N1 C1 . 1.370(2) yes F1 C4 . 1.366(2) yes C1 C2 . 1.411(2) yes C1 C6 . 1.416(2) yes C2 C3 . 1.358(3) yes C2 H2A . .9300 ? C3 C4 . 1.385(3) yes C3 H3A . .9300 ? C4 C5 . 1.344(3) yes C5 C6 . 1.412(2) yes C5 H5A . .9300 ? C6 C7 . 1.409(2) yes C7 C8 . 1.363(2) yes C7 H7A . .9300 ? C8 C18 . 1.431(2) yes C8 C9 . 1.507(2) yes C9 C10 . 1.524(3) ? C9 H9A . .9700 ? C9 H9B . .9700 ? C10 C11 . 1.533(3) ? C10 H10A . .9700 ? C10 H10B . .9700 ? C11 C12 . 1.508(2) ? C11 H11A . .9700 ? C11 H11B . .9700 ? C12 C13 . 1.389(2) ? C12 C17 . 1.400(2) yes C13 C14 . 1.379(3) ? C13 H13A . .9300 ? C14 C15 . 1.381(3) ? C14 H14A . .9300 ? C15 C16 . 1.384(2) ? C15 H15A . .9300 ? C16 C17 . 1.394(2) ? C16 H16A . .9300 ? C17 C18 . 1.487(2) yes