#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200317.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_2200317 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o521 _journal_page_last o523 _publ_section_title ; 7-Phenyl-5H-dibenz[c,e]azepine N-oxide ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Gould, Robert O.' 'Krieger, Matthias' 'Sharp, John T.' _chemical_formula_moiety 'C20 H15 N O' _chemical_formula_sum 'C20 H15 N O' _chemical_formula_iupac 'C20 H15 N O' _chemical_formula_weight 285.33 _chemical_melting_point 176 _symmetry_cell_setting Monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.2060(17) _cell_length_b 9.3052(10) _cell_length_c 14.4925(18) _cell_angle_alpha 90.00 _cell_angle_beta 101.979(8) _cell_angle_gamma 90.00 _cell_volume 1478.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 220.0(10) _exptl_crystal_density_diffrn 1.282 _diffrn_ambient_temperature 220(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 O1 .30052(9) .04541(10) .67275(8) .0415(3) Uani d . 1 . . O N1 .30875(10) -.09313(12) .66734(8) .0313(3) Uani d . 1 . . N C2 .40378(12) -.16189(14) .64955(9) .0306(3) Uani d . 1 . . C C3 .40271(12) -.32068(15) .64083(9) .0318(3) Uani d . 1 . . C C4 .30567(12) -.40209(15) .58800(9) .0320(3) Uani d . 1 . . C C5 .18789(12) -.33850(14) .54084(10) .0325(3) Uani d . 1 . . C C6 .13366(12) -.23002(14) .58494(10) .0327(3) Uani d . 1 . . C C7 .19872(13) -.17551(16) .67904(10) .0350(3) Uani d . 1 . . C H7A .1499(15) -.1042(18) .7052(11) .042 Uiso d . 1 . . H H7B .2276(15) -.2579(18) .7248(12) .042 Uiso d . 1 . . H C31 .50959(14) -.39244(17) .68383(11) .0397(4) Uani d . 1 . . C H31 .5787(16) -.3366(19) .7187(12) .048 Uiso d . 1 . . H C32 .52282(16) -.53871(17) .67601(12) .0447(4) Uani d . 1 . . C H32 .6030(17) -.585(2) .7086(13) .054 Uiso d . 1 . . H C33 .42796(15) -.61890(17) .62388(11) .0426(4) Uani d . 1 . . C H33 .4342(16) -.723(2) .6199(12) .051 Uiso d . 1 . . H C34 .32211(15) -.55089(15) .58056(11) .0379(3) Uani d . 1 . . C H34 .2536(16) -.6098(19) .5455(12) .046 Uiso d . 1 . . H C51 .12622(14) -.38864(16) .45249(11) .0400(4) Uani d . 1 . . C H51 .1654(16) -.4653(19) .4215(12) .048 Uiso d . 1 . . H C52 .01447(15) -.33123(18) .40979(12) .0457(4) Uani d . 1 . . C H52 -.0290(16) -.368(2) .3493(14) .055 Uiso d . 1 . . H C53 -.03815(15) -.22316(18) .45302(13) .0462(4) Uani d . 1 . . C H53 -.1208(17) -.181(2) .4210(13) .055 Uiso d . 1 . . H C54 .02103(14) -.17327(17) .54080(12) .0408(4) Uani d . 1 . . C H54 -.0157(15) -.098(2) .5752(12) .049 Uiso d . 1 . . H C1P .51519(12) -.08273(15) .64027(10) .0330(3) Uani d . 1 . . C C2P .57889(14) -.1287(2) .57257(12) .0456(4) Uani d . 1 . . C H2P .5457(17) -.211(2) .5318(13) .055 Uiso d . 1 . . H C3P .68383(16) -.0593(2) .56069(13) .0542(5) Uani d . 1 . . C H3P .7269(18) -.098(2) .5100(14) .065 Uiso d . 1 . . H C4P .72907(16) .0542(2) .61841(15) .0545(5) Uani d . 1 . . C H4P .8075(18) .103(2) .6090(14) .065 Uiso d . 1 . . H C5P .66815(15) .09973(18) .68706(15) .0507(4) Uani d . 1 . . C H5P .6986(18) .179(2) .7287(14) .061 Uiso d . 1 . . H C6P .56116(14) .03295(15) .69785(12) .0395(4) Uani d . 1 . . C H6P .5150(16) .0694(19) .7445(13) .047 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 O1 .0423(6) .0273(5) .0558(7) .0024(4) .0123(5) -.0081(4) N1 .0332(6) .0272(6) .0336(6) .0001(5) .0072(5) -.0036(4) C2 .0301(7) .0299(7) .0311(7) -.0001(5) .0052(5) -.0018(5) C3 .0332(8) .0294(7) .0337(7) .0012(5) .0089(6) -.0020(5) C4 .0341(8) .0302(7) .0328(7) -.0005(5) .0095(6) -.0006(5) C5 .0313(7) .0289(7) .0369(7) -.0040(5) .0066(6) .0022(5) C6 .0284(7) .0311(7) .0391(7) -.0028(5) .0084(6) .0029(6) C7 .0324(8) .0357(7) .0395(8) -.0002(6) .0136(6) -.0019(6) C31 .0338(8) .0370(8) .0464(8) .0040(6) .0037(7) -.0029(6) C32 .0438(9) .0385(8) .0504(9) .0120(7) .0065(7) .0000(7) C33 .0540(10) .0302(8) .0446(8) .0070(7) .0125(7) -.0022(6) C34 .0440(9) .0296(7) .0403(8) -.0016(6) .0090(7) -.0029(6) C51 .0414(8) .0364(8) .0406(8) -.0047(6) .0051(7) -.0027(6) C52 .0419(9) .0468(9) .0432(9) -.0073(7) -.0028(7) .0019(7) C53 .0320(8) .0437(9) .0590(10) -.0031(7) .0003(7) .0083(7) C54 .0313(8) .0368(8) .0546(9) -.0009(6) .0097(7) .0024(7) C1P .0301(7) .0315(7) .0359(7) .0014(5) .0035(6) .0043(5) C2P .0360(8) .0585(10) .0432(9) -.0034(7) .0101(7) -.0035(8) C3P .0400(9) .0734(12) .0518(10) -.0031(8) .0156(8) .0088(9) C4P .0322(9) .0557(11) .0743(12) -.0038(7) .0079(8) .0230(9) C5P .0358(9) .0330(8) .0775(12) -.0022(7) -.0014(8) .0036(8) C6P .0331(8) .0297(7) .0527(9) .0015(6) .0024(7) .0010(6) 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 . 1.3130(17) Y C2 C3 . 1.4828(19) Y C3 C4 . 1.4132(19) Y C4 C5 . 1.4781(19) Y C5 C6 . 1.3992(19) Y C6 C7 . 1.495(2) Y N1 C7 . 1.4911(17) Y O1 N1 . 1.2960(14) Y C2 C1P . 1.4796(19) Y C3 C31 . 1.400(2) Y C4 C34 . 1.4038(19) Y C5 C51 . 1.403(2) Y C6 C54 . 1.395(2) Y C7 H7A . .985(17) N C7 H7B . 1.021(17) N C31 C32 . 1.376(2) N C31 H31 . .981(18) N C32 C33 . 1.387(2) N C32 H32 . 1.018(19) N C33 C34 . 1.376(2) N C33 H33 . .976(19) N C34 H34 . .993(18) N C51 C52 . 1.384(2) N C51 H51 . .992(18) N C52 C53 . 1.380(2) N C52 H52 . .973(19) N C53 C54 . 1.387(2) N C53 H53 . 1.025(19) N C54 H54 . .998(18) N C1P C6P . 1.393(2) N C1P C2P . 1.395(2) N C2P C3P . 1.383(2) N C2P H2P . .99(2) N C3P C4P . 1.377(3) N C3P H3P . 1.02(2) N C4P C5P . 1.385(3) N C4P H4P . 1.02(2) N C5P C6P . 1.388(2) N C5P H5P . .97(2) N C6P H6P . .993(18) N