#------------------------------------------------------------------------------ #$Date: 2009-11-16 03:43:51 +0200 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200239.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_2200239 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o358 _journal_page_last o359 _publ_section_title ; 2-Amino-7,7-dimethyl-5-oxo-4-phenyl-5,6,7,8-tetrahydro-4H-chromene-3- carbonitrile ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Tu, Shu-Jiang' 'Deng, Xu' 'Fang, Ya-Yin' 'Guo, Ya-Mei' 'Du, Miao' 'Liu, Xiao-Hong' _chemical_formula_moiety 'C18 H18 N2 O2' _chemical_formula_sum 'C18 H18 N2 O2' _chemical_formula_iupac 'C18 H18 N2 O2' _chemical_formula_weight 294.34 _symmetry_cell_setting Monoclinic 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 11.3070(10) _cell_length_b 9.4750(10) _cell_length_c 14.919(2) _cell_angle_alpha 90.00 _cell_angle_beta 99.340(10) _cell_angle_gamma 90.00 _cell_volume 1577.1(3) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.240 _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 O1 .38594(9) .19829(12) .53586(7) .0478(3) Uani d . 1 . . O O2 .39678(10) .42950(13) .81702(8) .0578(4) Uani d . 1 . . O N1 -.00294(13) .07976(16) .59525(10) .0590(4) Uani d . 1 . . N N2 .24217(15) .06252(18) .46297(11) .0604(5) Uani d . 1 . . N C1 .09420(14) .48169(19) .69650(12) .0554(5) Uani d . 1 . . C H1 .0781 .4273 .7450 .067 Uiso calc R 1 . . H C2 .03121(17) .6051(2) .67480(15) .0680(6) Uani d . 1 . . C H2 -.0275 .6321 .7084 .082 Uiso calc R 1 . . H C3 .05366(18) .6873(2) .60535(13) .0681(6) Uani d . 1 . . C H3 .0103 .7699 .5908 .082 Uiso calc R 1 . . H C4 .1409(2) .6476(2) .55686(15) .0919(8) Uani d . 1 . . C H4 .1587 .7043 .5100 .110 Uiso calc R 1 . . H C5 .2025(2) .5232(2) .57764(13) .0809(7) Uani d . 1 . . C H5 .2606 .4962 .5435 .097 Uiso calc R 1 . . H C6 .18021(13) .43816(17) .64756(10) .0411(4) Uani d . 1 . . C C7 .24657(13) .29886(15) .66897(10) .0385(4) Uani d . 1 . . C H7 .2291 .2648 .7275 .046 Uiso calc R 1 . . H C8 .20547(13) .18659(16) .59795(10) .0397(4) Uani d . 1 . . C C9 .27108(13) .14927(17) .53365(10) .0425(4) Uani d . 1 . . C C10 .44066(13) .26733(15) .61272(10) .0386(4) Uani d . 1 . . C C11 .38057(13) .31358(15) .67676(10) .0371(4) Uani d . 1 . . C C12 .44793(15) .38037(16) .75796(10) .0434(4) Uani d . 1 . . C C13 .58247(14) .3810(2) .76731(11) .0563(5) Uani d . 1 . . C H13A .6132 .2940 .7965 .068 Uiso calc R 1 . . H H13B .6136 .4585 .8067 .068 Uiso calc R 1 . . H C14 .62930(14) .39550(18) .67704(11) .0473(4) Uani d . 1 . . C C15 .57150(13) .28023(17) .61307(11) .0465(4) Uani d . 1 . . C H15A .5853 .3008 .5519 .056 Uiso calc R 1 . . H H15B .6096 .1907 .6312 .056 Uiso calc R 1 . . H C16 .09006(14) .12739(17) .59504(10) .0428(4) Uani d . 1 . . C C17 .59603(18) .5406(2) .63562(14) .0682(6) Uani d . 1 . . C H17A .5105 .5515 .6259 .102 Uiso calc R 1 . . H H17B .6246 .5487 .5787 .102 Uiso calc R 1 . . H H17C .6321 .6128 .6763 .102 Uiso calc R 1 . . H C18 .76479(16) .3782(3) .69277(15) .0805(7) Uani d . 1 . . C H18A .7855 .2872 .7189 .121 Uiso calc R 1 . . H H18B .8007 .4504 .7334 .121 Uiso calc R 1 . . H H18C .7936 .3860 .6359 .121 Uiso calc R 1 . . H H2A .2899(17) .056(2) .4222(13) .068(6) Uiso d . 1 . . H H2B .1700(16) .0265(18) .4520(11) .054(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 O1 .0410(6) .0565(7) .0487(6) -.0109(5) .0161(5) -.0157(6) O2 .0618(8) .0685(8) .0462(7) -.0064(6) .0177(6) -.0128(6) N1 .0507(9) .0708(11) .0583(9) -.0157(8) .0175(7) -.0097(8) N2 .0487(10) .0773(12) .0588(10) -.0214(9) .0198(8) -.0297(9) C1 .0545(11) .0535(11) .0642(11) .0079(9) .0271(9) .0057(9) C2 .0611(12) .0657(13) .0834(14) .0199(10) .0302(11) .0015(11) C3 .0761(14) .0589(12) .0682(13) .0283(11) .0089(11) .0016(10) C4 .130(2) .0824(16) .0735(15) .0496(15) .0457(14) .0345(13) C5 .1047(17) .0796(15) .0706(14) .0456(13) .0508(13) .0277(12) C6 .0407(9) .0445(9) .0386(8) .0023(7) .0079(7) -.0027(7) C7 .0398(8) .0409(9) .0366(8) .0006(7) .0120(6) .0015(7) C8 .0358(8) .0403(8) .0442(9) -.0028(7) .0104(7) -.0014(7) C9 .0407(9) .0420(9) .0457(9) -.0049(7) .0099(7) -.0019(8) C10 .0396(8) .0340(8) .0424(9) -.0020(7) .0072(7) -.0020(7) C11 .0382(8) .0351(8) .0385(9) .0007(7) .0081(7) .0000(7) C12 .0496(10) .0427(9) .0388(9) -.0028(8) .0103(7) .0007(7) C13 .0488(10) .0706(12) .0486(10) -.0096(9) .0052(8) -.0046(9) C14 .0399(9) .0521(10) .0502(10) -.0083(8) .0086(7) -.0060(8) C15 .0393(9) .0456(10) .0563(10) .0002(7) .0129(8) -.0036(8) C16 .0449(10) .0452(9) .0396(9) -.0012(8) .0102(7) -.0025(7) C17 .0838(15) .0507(11) .0750(13) -.0181(10) .0276(11) -.0065(10) C18 .0438(11) .1192(19) .0783(14) -.0144(12) .0095(10) -.0203(14) 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 O1 C9 . 1.3746(17) yes O1 C10 . 1.3767(17) yes O2 C12 . 1.2219(18) yes N1 C16 . 1.1448(19) yes N2 C9 . 1.335(2) yes C1 C6 . 1.371(2) no C1 C2 . 1.380(2) no C2 C3 . 1.353(3) no C3 C4 . 1.368(3) no C4 C5 . 1.378(3) no C5 C6 . 1.373(2) no C6 C7 . 1.526(2) no C7 C11 . 1.5071(19) no C7 C8 . 1.520(2) no C8 C9 . 1.351(2) yes C8 C16 . 1.415(2) no C10 C11 . 1.333(2) yes C10 C15 . 1.4835(19) no C11 C12 . 1.466(2) no C12 C13 . 1.505(2) no C13 C14 . 1.531(2) no C14 C18 . 1.521(2) no C14 C15 . 1.526(2) no C14 C17 . 1.529(2) no