#------------------------------------------------------------------------------ #$Date: 2011-09-17 23:27:16 +0300 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2200146.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_2200146 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o247 _journal_page_last o249 _publ_section_title ; (E)-1-Benzyl-2-(p-methoxystyryl)-3-(p-tolyl)-1,2,3,4-tetrahydroquinazolin-4-one ; _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 'Mukherjee, Monika' 'Maiti, Susim' 'Chaudhuri, Gopeswar' 'Helliwell, Madeleine' 'Kundu, Nitya G.' _chemical_formula_moiety 'C31 H28 N2 O2' _chemical_formula_sum 'C31 H28 N2 O2' _chemical_formula_structural 'C31 H28 N2 O2' _chemical_formula_analytical 'C31 H28 N2 O2' _chemical_formula_weight 460.55 _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 13.281(3) _cell_length_b 11.161(2) _cell_length_c 17.756(3) _cell_angle_alpha 90.00 _cell_angle_beta 107.490(10) _cell_angle_gamma 90.00 _cell_volume 2510.3(8) _cell_formula_units_Z 4 _cell_measurement_temperature 296(2) _exptl_crystal_density_diffrn 1.219 _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 .12109(13) .26532(14) .50919(10) .0753(5) Uani d . 1 . . O O2 .82452(12) .16910(15) .91234(9) .0713(5) Uani d . 1 . . O N1 .29782(12) -.03000(13) .50837(9) .0483(4) Uani d . 1 . . N N2 .19022(12) .08853(14) .56555(10) .0497(4) Uani d . 1 . . N C1 .25243(15) .17204(16) .46290(11) .0480(5) Uani d . 1 . . C C2 .25862(18) .26728(18) .41360(13) .0596(5) Uani d . 1 . . C H2 .2263 .3397 .4180 .071 Uiso calc R 1 . . H C3 .31168(19) .2556(2) .35874(14) .0637(6) Uani d . 1 . . C H3 .3172 .3204 .3273 .076 Uiso calc R 1 . . H C4 .35685(18) .1473(2) .35048(13) .0624(6) Uani d . 1 . . C H4 .3904 .1387 .3117 .075 Uiso calc R 1 . . H C5 .35337(16) .05100(18) .39870(12) .0549(5) Uani d . 1 . . C H5 .3843 -.0215 .3923 .066 Uiso calc R 1 . . H C6 .30320(14) .06310(15) .45713(11) .0457(4) Uani d . 1 . . C C7 .36713(16) -.13447(17) .51518(12) .0533(5) Uani d . 1 . . C H7A .3781 -.1705 .5668 .064 Uiso calc R 1 . . H H7B .4352 -.1073 .5123 .064 Uiso calc R 1 . . H C8 .32573(15) -.22976(16) .45266(11) .0475(4) Uani d . 1 . . C C9 .22618(17) -.22583(18) .39858(13) .0600(6) Uani d . 1 . . C H9 .1818 -.1615 .3989 .072 Uiso calc R 1 . . H C10 .1919(2) -.31680(19) .34394(14) .0669(6) Uani d . 1 . . C H10 .1250 -.3126 .3074 .080 Uiso calc R 1 . . H C11 .2558(2) -.41318(19) .34320(15) .0680(6) Uani d . 1 . . C H11 .2325 -.4744 .3066 .082 Uiso calc R 1 . . H C12 .3543(2) -.41813(18) .39692(16) .0705(7) Uani d . 1 . . C H12 .3978 -.4836 .3971 .085 Uiso calc R 1 . . H C13 .38974(18) -.32694(18) .45081(14) .0606(6) Uani d . 1 . . C H13 .4573 -.3308 .4863 .073 Uiso calc R 1 . . H C14 .18352(16) .18271(17) .51486(12) .0523(5) Uani d . 1 . . C C15 .28152(15) .00677(17) .58257(11) .0482(4) Uani d . 1 . . C H15 .2647 -.0648 .6084 .058 Uiso calc . 1 . . H C16 .37966(15) .06381(17) .63793(11) .0507(5) Uani d . 1 . . C H16 .4042 .1348 .6222 .061 Uiso calc R 1 . . H C17 .43255(16) .01784(18) .70769(12) .0516(5) Uani d . 1 . . C H17 .4025 -.0489 .7238 .062 Uiso calc R 1 . . H C18 .53258(15) .05978(17) .76225(11) .0494(5) Uani d . 1 . . C C19 .58301(17) -.0079(2) .82877(12) .0582(5) Uani d . 1 . . C H19 .5502 -.0769 .8391 .070 Uiso calc R 1 . . H C20 .68051(16) .0240(2) .88023(12) .0586(5) Uani d . 1 . . C H20 .7125 -.0236 .9239 .070 Uiso calc R 1 . . H C21 .72952(15) .12667(18) .86599(12) .0523(5) Uani d . 1 . . C C22 .88368(19) .0943(3) .97552(16) .0817(8) Uani d . 1 . . C H22A .9481 .1340 1.0037 .123 Uiso calc R 1 . . H H22B .8997 .0200 .9545 .123 Uiso calc R 1 . . H H22C .8429 .0788 1.0109 .123 Uiso calc R 1 . . H C23 .68120(17) .19522(18) .79974(13) .0566(5) Uani d . 1 . . C H23 .7143 .2642 .7897 .068 Uiso calc R 1 . . H C24 .58526(18) .16254(17) .74882(12) .0552(5) Uani d . 1 . . C H24 .5546 .2095 .7046 .066 Uiso calc R 1 . . H C25 .12296(15) .07730(18) .61525(11) .0504(5) Uani d . 1 . . C C26 .06239(16) -.0250(2) .60991(12) .0592(5) Uani d . 1 . . C H26 .0631 -.0834 .5728 .071 Uiso calc R 1 . . H C27 .00093(18) -.0405(2) .65954(14) .0674(6) Uani d . 1 . . C H27 -.0395 -.1097 .6551 .081 Uiso calc R 1 . . H C28 -.00192(18) .0443(2) .71584(15) .0696(6) Uani d . 1 . . C C29 -.0680(3) .0265(3) .7711(2) .1057(11) Uani d . 1 . . C H29A -.0599 .0944 .8056 .158 Uiso calc R 1 . . H H29B -.0452 -.0446 .8020 .158 Uiso calc R 1 . . H H29C -.1409 .0183 .7409 .158 Uiso calc R 1 . . H C30 .0585(2) .1466(2) .71953(15) .0724(7) Uani d . 1 . . C H30 .0574 .2053 .7564 .087 Uiso calc R 1 . . H C31 .12039(18) .1644(2) .67012(13) .0616(6) Uani d . 1 . . C H31 .1598 .2342 .6738 .074 Uiso calc R 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 .0824(11) .0629(9) .0877(11) .0357(8) .0363(9) .0164(8) O2 .0550(9) .0756(11) .0729(10) -.0124(7) .0033(8) -.0016(8) N1 .0517(9) .0403(8) .0484(9) .0090(7) .0083(7) -.0020(7) N2 .0474(8) .0473(9) .0528(9) .0098(7) .0126(7) .0009(7) C1 .0467(10) .0426(9) .0497(10) .0052(8) .0066(8) -.0021(8) C2 .0704(13) .0427(10) .0639(13) .0086(9) .0176(11) .0037(9) C3 .0784(15) .0508(11) .0639(13) .0023(10) .0242(12) .0069(10) C4 .0696(14) .0637(13) .0577(12) .0016(11) .0248(11) -.0011(10) C5 .0578(12) .0492(10) .0574(12) .0063(9) .0167(10) -.0052(9) C6 .0433(9) .0397(9) .0476(10) .0009(7) .0037(8) -.0037(7) C7 .0513(11) .0445(10) .0573(11) .0115(8) .0060(9) -.0027(8) C8 .0550(10) .0370(9) .0515(10) .0043(8) .0177(9) .0031(8) C9 .0591(12) .0476(11) .0663(13) .0056(9) .0083(10) -.0064(9) C10 .0708(14) .0550(12) .0669(14) -.0049(11) .0086(11) -.0084(10) C11 .0864(17) .0479(11) .0726(15) -.0087(11) .0285(13) -.0115(10) C12 .0865(17) .0405(10) .0924(18) .0092(11) .0389(15) -.0069(10) C13 .0594(12) .0487(11) .0732(14) .0095(9) .0189(11) .0018(10) C14 .0524(10) .0440(10) .0565(11) .0080(8) .0102(9) .0007(8) C15 .0467(10) .0431(9) .0498(10) .0067(8) .0068(8) .0002(8) C16 .0510(10) .0461(10) .0502(11) .0040(8) .0079(9) -.0035(8) C17 .0518(10) .0502(10) .0494(10) .0008(9) .0103(9) .0002(8) C18 .0525(10) .0488(10) .0433(10) .0037(8) .0093(8) -.0032(8) C19 .0581(12) .0584(12) .0531(12) -.0083(10) .0091(9) .0084(9) C20 .0545(11) .0650(13) .0480(11) -.0029(10) .0028(9) .0094(9) C21 .0485(10) .0542(11) .0525(11) -.0008(9) .0124(9) -.0060(9) C22 .0522(13) .0937(19) .0801(17) -.0012(13) -.0089(12) .0036(14) C23 .0627(12) .0467(10) .0596(12) -.0051(9) .0174(10) -.0002(9) C24 .0664(12) .0446(10) .0486(10) .0022(9) .0085(9) .0022(8) C25 .0449(10) .0538(11) .0483(10) .0071(8) .0078(8) -.0002(8) C26 .0585(12) .0599(12) .0551(12) -.0036(10) .0110(10) -.0042(10) C27 .0541(12) .0760(15) .0683(14) -.0027(11) .0128(11) .0106(12) C28 .0559(12) .0871(17) .0672(14) .0208(12) .0207(11) .0170(13) C29 .101(2) .129(3) .107(2) .033(2) .061(2) .032(2) C30 .0777(16) .0782(16) .0638(14) .0210(14) .0249(12) -.0077(12) C31 .0596(12) .0595(12) .0638(13) .0075(10) .0156(11) -.0089(10) 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 C14 . 1.224(2) yes O2 C21 . 1.367(2) yes O2 C22 . 1.429(3) yes N1 C6 . 1.397(2) yes N1 C15 . 1.457(3) yes N1 C7 . 1.468(2) yes N2 C14 . 1.369(2) yes N2 C25 . 1.437(3) yes N2 C15 . 1.475(2) yes C1 C2 . 1.395(3) no C1 C6 . 1.409(2) no C1 C14 . 1.487(3) no C2 C3 . 1.369(3) no C2 H2 . .9300 no C3 C4 . 1.377(3) no C3 H3 . .9300 no C4 C5 . 1.384(3) no C4 H4 . .9300 no C5 C6 . 1.398(3) no C5 H5 . .9300 no C7 C8 . 1.516(3) no C7 H7A . .9700 no C7 H7B . .9700 no C8 C9 . 1.382(3) no C8 C13 . 1.385(3) no C9 C10 . 1.383(3) no C9 H9 . .9300 no C10 C11 . 1.373(3) no C10 H10 . .9300 no C11 C12 . 1.369(3) no C11 H11 . .9300 no C12 C13 . 1.379(3) no C12 H12 . .9300 no C13 H13 . .9300 no C15 C16 . 1.517(3) yes C15 H15 . .9800 no C16 C17 . 1.330(3) yes C16 H16 . .9300 no C17 C18 . 1.466(3) yes C17 H17 . .9300 no C18 C19 . 1.392(3) no C18 C24 . 1.401(3) no C19 C20 . 1.388(3) no C19 H19 . .9300 no C20 C21 . 1.379(3) no C20 H20 . .9300 no C21 C23 . 1.388(3) no C22 H22A . .9600 no C22 H22B . .9600 no C22 H22C . .9600 no C23 C24 . 1.372(3) no C23 H23 . .9300 no C24 H24 . .9300 no C25 C26 . 1.383(3) no C25 C31 . 1.384(3) no C26 C27 . 1.380(3) no C26 H26 . .9300 no C27 C28 . 1.386(4) no C27 H27 . .9300 no C28 C30 . 1.385(4) no C28 C29 . 1.514(4) no C29 H29A . .9600 no C29 H29B . .9600 no C29 H29C . .9600 no C30 C31 . 1.385(3) no C30 H30 . .9300 no C31 H31 . .9300 no _cod_database_code 2200146