#------------------------------------------------------------------------------ #$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006458.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_2006458 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1356 _journal_page_last 1357 _publ_section_title ; 6a,7-Dihydro-2,6-dimethyl-7-phenyl-6H-chromeno[4,3-d]-1,2,4-triazolo[1,5-a]- pyrimidin-6a-ol ; loop_ _publ_author_name 'Kovalevsky, A. Yu.' 'Chebanov, V. A.' 'Desenko, S. M.' 'Komykhov, S. A.' 'Orlov, V. D.' 'Shishkin, O. V.' 'Meier, H.' _chemical_formula_moiety 'C20 H18 N4 O2' _chemical_formula_sum 'C20 H18 N4 O2' _chemical_formula_weight 346.38 _chemical_melting_point '244--246\%C' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' 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 10.770(2) _cell_length_b 10.045(2) _cell_length_c 16.499(4) _cell_angle_alpha 90.00 _cell_angle_beta 105.07(2) _cell_angle_gamma 90.00 _cell_volume 1723.6(6) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.335 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs .043 _refine_ls_wR_factor_obs .108 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_refinement_flags _atom_site_occupancy _atom_site_disorder_group _atom_site_type_symbol C1 .2095(3) .2985(3) .5368(2) .0471(8) Uani d . 1 . C H1 .2223(3) .2111(3) .5223(2) .057 Uiso calc R 1 . H C1a .1484(3) .3225(3) .6005(2) .0382(7) Uani d . 1 . C C2 .2510(3) .4011(3) .4949(2) .0527(8) Uani d . 1 . C C3 .2317(3) .5310(3) .5188(2) .0553(9) Uani d . 1 . C H3 .2615(3) .6014(3) .4925(2) .066 Uiso calc R 1 . H C4 .1702(3) .5579(3) .5798(2) .0535(8) Uani d . 1 . C H4 .1577(3) .6455(3) .5942(2) .064 Uiso calc R 1 . H C4a .1268(3) .4538(3) .6199(2) .0404(7) Uani d . 1 . C O5 .0682(2) .4846(2) .68173(12) .0464(5) Uani d . 1 . O C6 -.0258(3) .3886(3) .6931(2) .0392(7) Uani d . 1 . C H6 -.0952(3) .3827(3) .6413(2) .047 Uiso calc R 1 . H C6a .0371(2) .2519(3) .7130(2) .0348(6) Uani d . 1 . C C7 -.0647(2) .1424(2) .7129(2) .0347(6) Uani d . 1 . C H7 -.0930(2) .1520(2) .7644(2) .042 Uiso calc R 1 . H N7a .0057(2) .0178(2) .71808(14) .0387(6) Uani d . 1 . N N8 -.0259(2) -.0966(2) .7531(2) .0495(7) Uani d . 1 . N C9 .0627(3) -.1778(3) .7391(2) .0531(8) Uani d . 1 . C H9 .0674(3) -.2664(3) .7562(2) .064 Uiso calc R 1 . H N10 .1463(2) -.1263(2) .6988(2) .0478(6) Uani d . 1 . N C10a .1058(2) -.0010(3) .6866(2) .0385(7) Uani d . 1 . C C11a .1128(2) .2152(3) .6494(2) .0369(6) Uani d . 1 . C N11 .1520(2) .0949(2) .64235(15) .0414(6) Uani d . 1 . N O12 .1205(2) .2477(2) .79437(12) .0440(5) Uani d . 1 . O H12O .192(4) .293(4) .795(2) .081(12) Uiso d . 1 . H C13 .3160(4) .3757(4) .4254(2) .0819(13) Uani d . 1 . C H13C .4073(5) .370(3) .4487(3) .123 Uiso calc R 1 . H H13B .297(2) .4474(15) .3856(10) .123 Uiso calc R 1 . H H13A .285(2) .2935(15) .3978(12) .123 Uiso calc R 1 . H C14 -.0788(3) .4448(3) .7623(2) .0593(9) Uani d . 1 . C H14C -.0108(5) .452(2) .8129(4) .089 Uiso calc R 1 . H H14B -.1445(15) .3867(12) .7716(10) .089 Uiso calc R 1 . H H14A -.1147(19) .5313(10) .7462(6) .089 Uiso calc R 1 . H C15 -.1834(3) .1426(3) .6391(2) .0362(6) Uani d . 1 . C C16 -.2955(3) .2017(3) .6469(2) .0408(7) Uani d . 1 . C H16 -.2983(3) .2410(3) .6974(2) .049 Uiso calc R 1 . H C17 -.4037(3) .2025(3) .5796(2) .0496(8) Uani d . 1 . C H17 -.4790(3) .2421(3) .5855(2) .060 Uiso calc R 1 . H C18 -.4011(3) .1459(3) .5050(2) .0549(8) Uani d . 1 . C H18 -.4746(3) .1463(3) .4604(2) .066 Uiso calc R 1 . H C19 -.2906(3) .0885(3) .4956(2) .0538(8) Uani d . 1 . C H19 -.2883(3) .0512(3) .4445(2) .065 Uiso calc R 1 . H C20 -.1823(3) .0862(3) .5625(2) .0446(7) Uani d . 1 . C H20 -.1076(3) .0463(3) .5560(2) .054 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 C1 .051(2) .044(2) .048(2) .0058(14) .015(2) .0057(14) C1A .042(2) .0326(15) .041(2) .0005(12) .0111(13) .0033(12) C2 .052(2) .059(2) .048(2) .002(2) .016(2) .017(2) C3 .066(2) .053(2) .048(2) -.011(2) .017(2) .015(2) C4 .074(2) .034(2) .050(2) -.0102(15) .011(2) .0040(14) C4a .049(2) .036(2) .035(2) -.0028(13) .0083(13) .0020(12) O5 .0624(13) .0304(10) .0496(12) -.0043(9) .0201(11) -.0035(9) C6 .041(2) .0296(14) .047(2) .0001(12) .0111(14) -.0027(12) C6a .037(2) .0333(14) .0344(15) .0014(12) .0101(13) -.0003(12) C7 .0319(14) .0328(14) .042(2) .0018(11) .0149(13) .0018(12) N7a .0411(13) .0251(11) .0517(14) .0006(10) .0150(12) .0072(10) N8 .050(2) .0368(14) .068(2) -.0011(12) .0261(13) .0132(12) C9 .057(2) .030(2) .073(2) .0008(14) .018(2) .008(2) C10a .0347(15) .0313(15) .050(2) .0020(12) .0120(13) .0031(13) N10 .0494(15) .0305(13) .067(2) .0049(11) .0217(13) .0067(12) N11 .0428(14) .0327(13) .0538(15) .0037(11) .0213(12) .0042(11) C11a .0358(15) .035(2) .041(2) -.0001(12) .0107(13) .0020(12) O12 .0425(12) .0496(12) .0388(11) -.0047(10) .0089(9) .0034(10) C13 .101(3) .091(3) .070(2) .024(2) .051(2) .033(2) C14 .072(2) .045(2) .066(2) .007(2) .027(2) -.010(2) C15 .036(2) .0314(14) .043(2) -.0006(12) .0140(13) .0015(12) C16 .040(2) .042(2) .043(2) -.0021(13) .0161(14) .0003(13) C17 .037(2) .055(2) .060(2) .0048(14) .018(2) .007(2) C18 .049(2) .055(2) .053(2) .002(2) .000(2) .000(2) C19 .057(2) .052(2) .049(2) .004(2) .008(2) -.010(2) C20 .040(2) .042(2) .054(2) .0064(13) .0151(15) -.0096(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 O5 C4a . 1.367(3) ? O5 C6 . 1.446(3) ? O12 C6a . 1.409(3) ? N7a C10a . 1.327(3) ? N7a N8 . 1.369(3) ? N7a C7 . 1.455(3) ? N8 C9 . 1.321(4) ? N10 C10a . 1.330(3) ? N10 C9 . 1.354(4) ? N11 C11a . 1.296(3) ? N11 C10a . 1.377(3) ? C1 C2 . 1.379(4) ? C1 C1a . 1.398(4) ? C1a C4a . 1.390(4) ? C1a C11a . 1.456(4) ? C2 C3 . 1.394(5) ? C2 C13 . 1.512(4) ? C3 C4 . 1.368(4) ? C4 C4a . 1.382(4) ? C6 C14 . 1.511(4) ? C6 C6a . 1.528(4) ? C6a C11a . 1.531(4) ? C6a C7 . 1.553(4) ? C7 C15 . 1.518(4) ? C15 C16 . 1.381(4) ? C15 C20 . 1.388(4) ? C16 C17 . 1.385(4) ? C17 C18 . 1.364(4) ? C18 C19 . 1.367(4) ? C19 C20 . 1.381(4) ?