#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006474.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_2006474 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1263 _journal_page_last 1265 _publ_section_title ; N,N-Diethyl-N'-methyl-4b,8b,8c,8d-tetrahydro dibenzo[a,f]cyclopropa[cd]pentalene-8b,8c-dicarboxamide ; loop_ _publ_author_name 'Jones, Ray' 'Rattray, A. Graham M.' 'Scheffer, John R.' 'Trotter, James' _chemical_formula_moiety 'C23 H24 N2 O2 ' _chemical_formula_sum 'C23 H24 N2 O2 ' _chemical_formula_weight 360.45 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' '1/2-x,1/2+y,1/2-z' ' -x, -y, -z' '1/2+x,1/2-y,1/2+z' _cell_length_a 8.766(2) _cell_length_b 17.885(2) _cell_length_c 12.612(2) _cell_angle_alpha 90 _cell_angle_beta 103.661(11) _cell_angle_gamma 90 _cell_volume 1921.4(4) _cell_formula_units_Z 4 _cell_measurement_temperature 294 _exptl_crystal_density_diffrn 1.246 _diffrn_ambient_temperature 294 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_calc_flag _atom_site_calc_attached_atom _atom_site_refinement_flags _atom_site_occupancy O1 -.0422(2) .32533(7) .47568(10) .0556(4) Uani d ? . 1.000 O2 -.13093(13) .16402(7) .33369(9) .0453(3) Uani d ? . 1.000 N1 .1498(2) .35367(8) .62252(12) .0437(4) Uani d ? . 1.000 N2 .1192(2) .20157(8) .34779(10) .0424(4) Uani d ? . 1.000 C1 .0654(2) .12146(9) .85644(12) .0405(4) Uani d ? . 1.000 C2 -.0553(2) .07964(10) .88091(14) .0488(5) Uani d ? . 1.000 C3 -.1948(2) .06854(11) .80383(15) .0495(5) Uani d ? . 1.000 C4 -.2176(2) .09862(10) .69978(13) .0428(4) Uani d ? . 1.000 C4a -.0980(2) .14054(9) .67462(12) .0362(4) Uani d ? . 1.000 C5 .1929(2) .04090(9) .51030(12) .0396(4) Uani d ? . 1.000 C6 .3144(2) -.00314(9) .56790(14) .0461(5) Uani d ? . 1.000 C7 .3998(2) .01794(10) .66978(14) .0452(4) Uani d ? . 1.000 C8 .3638(2) .08315(9) .71914(13) .0384(4) Uani d ? . 1.000 C8a .2421(2) .12701(8) .66214(11) .0314(3) Uani d ? . 1.000 C9 .1600(2) .19224(8) .70262(11) .0323(3) Uani d ? . 1.000 C9a .0415(2) .15223(8) .75297(12) .0346(4) Uani d ? . 1.000 C10 -.0928(2) .18013(9) .57181(12) .0354(4) Uani d ? . 1.000 C10a .1586(2) .10659(8) .55767(12) .0326(4) Uani d ? . 1.000 C11 .0564(2) .22658(8) .59667(11) .0333(4) Uani d ? . 1.000 C12 .0368(2) .16351(8) .51217(12) .0324(4) Uani d ? . 1.000 C13 .0502(2) .30610(9) .56053(12) .0374(4) Uani d ? . 1.000 C14 .1563(3) .43122(10) .5900(2) .0585(6) Uani d ? . 1.000 C15 .0006(2) .17756(8) .39020(12) .0354(4) Uani d ? . 1.000 C16 .2733(2) .22675(10) .41024(15) .0499(5) Uani d ? . 1.000 C17 .4091(3) .18153(15) .3907(2) .0783(8) Uani d ? . 1.000 C18 .0864(3) .21403(12) .22992(15) .0593(6) Uani d ? . 1.000 C19 .0966(4) .1441(2) .1666(2) .1016(11) Uani d ? . 1.000 H1 .219(3) .3400(13) .684(2) .072(7) Uiso d ? . 1.000 H2 .1615 .1288 .9090 .049 Uiso c ? . 1.000 H3 -.0420 .0583 .9515 .059 Uiso c ? . 1.000 H4 -.2761 .0399 .8224 .059 Uiso c ? . 1.000 H5 -.3132 .0906 .6470 .051 Uiso c ? . 1.000 H6 .1345 .0263 .4400 .047 Uiso c ? . 1.000 H7 .3393 -.0486 .5367 .055 Uiso c ? . 1.000 H8 .4846 -.0125 .7069 .054 Uiso c ? . 1.000 H9 .4214 .0971 .7900 .046 Uiso c ? . 1.000 H10 .2271 .2264 .7493 .039 Uiso c ? . 1.000 H11 -.1866 .2030 .5316 .042 Uiso c ? . 1.000 H12 .2328 .4571 .6433 .070 Uiso c ? . 1.000 H13 .1837 .4335 .5216 .070 Uiso c ? . 1.000 H14 .0565 .4538 .5839 .070 Uiso c ? . 1.000 H15 .2873 .2772 .3910 .060 Uiso c ? . 1.000 H16 .2745 .2240 .4857 .060 Uiso c ? . 1.000 H17 .3976 .1309 .4102 .094 Uiso c ? . 1.000 H18 .4106 .1842 .3157 .094 Uiso c ? . 1.000 H19 .5046 .2010 .4338 .094 Uiso c ? . 1.000 H20 -.0165 .2340 .2064 .071 Uiso c ? . 1.000 H21 .1604 .2490 .2153 .071 Uiso c ? . 1.000 H22 .0221 .1088 .1797 .122 Uiso c ? . 1.000 H23 .0748 .1555 .0910 .122 Uiso c ? . 1.000 H24 .1992 .1237 .1891 .122 Uiso c ? . 1.000 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 .0633(8) .0489(7) .0413(7) .0075(6) -.0142(6) .0087(6) O2 .0440(6) .0563(7) .0292(5) -.0047(5) -.0043(5) .0016(5) N1 .0568(9) .0339(6) .0337(7) .0018(6) -.0028(6) .0020(6) N2 .0472(8) .0488(7) .0303(7) -.0013(6) .0075(6) .0053(6) C1 .0469(9) .0442(8) .0287(7) .0035(7) .0052(6) -.0008(6) C2 .0613(11) .0514(10) .0366(9) .0010(8) .0174(8) .0051(7) C3 .0546(10) .0541(10) .0447(9) -.0081(8) .0213(8) -.0013(8) C4 .0400(8) .0513(9) .0370(8) -.0033(7) .0089(7) -.0067(7) C4a .0357(7) .0425(8) .0305(7) .0040(6) .0078(6) -.0030(6) C5 .0439(8) .0412(8) .0323(8) .0000(7) .0063(7) -.0052(6) C6 .0524(10) .0406(8) .0452(9) .0082(7) .0110(8) -.0052(7) C7 .0415(9) .0448(8) .0469(9) .0105(7) .0055(7) .0037(7) C8 .0352(8) .0425(8) .0344(8) .0012(6) .0024(6) .0024(6) C8a .0302(7) .0347(7) .0279(7) -.0014(5) .0041(6) .0017(5) C9 .0349(7) .0335(7) .0247(7) .0003(6) -.0003(6) -.0007(5) C9a .0383(8) .0357(7) .0290(7) .0036(6) .0064(6) -.0017(6) C10 .0311(7) .0435(8) .0282(7) .0034(6) .0003(6) -.0011(6) C10a .0313(7) .0369(7) .0290(7) -.0015(6) .0062(6) .0013(6) C11 .0348(7) .0359(7) .0256(7) .0023(6) .0000(6) -.0007(6) C12 .0326(7) .0370(7) .0246(7) -.0003(6) .0009(6) -.0015(5) C13 .0409(8) .0386(8) .0296(7) .0067(6) .0022(6) .0017(6) C14 .0860(15) .0349(8) .0518(11) .0006(9) .0104(10) .0000(8) C15 .0394(8) .0370(7) .0266(7) .0033(6) .0016(6) .0010(6) C16 .0447(9) .0545(10) .0501(10) -.0065(8) .0109(8) .0087(8) C17 .0531(12) .083(2) .102(2) .0032(11) .0259(13) .0098(15) C18 .0720(13) .0712(13) .0358(9) -.0052(10) .0152(9) .0074(9) C19 .135(3) .117(2) .0578(15) -.012(2) .033(2) -.032(2) 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 O1 C13 . . 1.229(2) no O2 C15 . . 1.228(2) no N1 C13 . . 1.332(2) no N1 C14 . . 1.451(2) no N1 H1 . . .90(2) no N2 C15 . . 1.347(2) no N2 C16 . . 1.465(2) no N2 C18 . . 1.463(2) no C1 C2 . . 1.389(2) no C1 C9a . . 1.386(2) no C1 H2 . . .95 no C2 C3 . . 1.385(3) no C2 H3 . . .95 no C3 C4 . . 1.388(2) no C3 H4 . . .95 no C4 C4a . . 1.385(2) no C4 H5 . . .95 no C4a C9a . . 1.395(2) no C4a C10 . . 1.487(2) no C5 C6 . . 1.385(2) no C5 C10a . . 1.383(2) no C5 H6 . . .95 no C6 C7 . . 1.378(2) no C6 H7 . . .95 no C7 C8 . . 1.393(2) no C7 H8 . . .95 no C8 C8a . . 1.381(2) no C8 H9 . . .95 no C8a C9 . . 1.521(2) no C8a C10a . . 1.396(2) no C9 C9a . . 1.519(2) no C9 C11 . . 1.554(2) no C9 H10 . . .95 no C10 C11 . . 1.519(2) no C10 C12 . . 1.533(2) no C10 H11 . . .95 no C10a C12 . . 1.489(2) no C11 C12 . . 1.533(2) no C11 C13 . . 1.491(2) no C12 C15 . . 1.516(2) no C14 H12 . . .95 no C14 H13 . . .95 no C14 H14 . . .95 no C16 C17 . . 1.507(3) no C16 H15 . . .95 no C16 H16 . . .95 no C17 H17 . . .95 no C17 H18 . . .95 no C17 H19 . . .95 no C18 C19 . . 1.497(3) no C18 H20 . . .95 no C18 H21 . . .95 no C19 H22 . . .95 no C19 H23 . . .95 no C19 H24 . . .95 no