#------------------------------------------------------------------------------ #$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $ #$Revision: 19 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2010647.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_2010647 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 258 _journal_page_last 259 _publ_section_title ; 8-Chloro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,5]benzodiazepin-5(6H)-one. ; loop_ _publ_author_name 'Alberto Borassi' 'Maria M. Carnasciali' 'Angelo Mugnoli' 'Giorgio Roma' _chemical_formula_moiety 'C16 H11 Cl N4 O' _chemical_formula_sum 'C16 H11 Cl N4 O' _chemical_formula_weight 310.74 _chemical_melting_point 571 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M ' P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' 'x,-y+1/2,z+1/2' '-x,y+1/2,-z+1/2' _cell_length_a 16.983(4) _cell_length_b 8.863(2) _cell_length_c 9.784(4) _cell_angle_alpha 90.00000 _cell_angle_beta 103.67(3) _cell_angle_gamma 90.00000 _cell_volume 1431.0(8) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.442 _exptl_crystal_density_meas 1.441 _diffrn_ambient_temperature 293(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_occupancy _atom_site_disorder_group _atom_site_type_symbol C1 .96531(8) .7749(2) .66150(10) .0436(4) Uani . . . C N2 1.01163(7) .7650(2) .78820(10) .0483(4) Uani . . . N N3 .98292(7) .86950(10) .87150(10) .0421(3) Uani . . . N C3a .92086(7) .9369(2) .79090(10) .0338(3) Uani . . . C C4 .86656(7) 1.0520(2) .82890(10) .0371(4) Uani . . . C C5 .78386(7) .9816(2) .81410(10) .0374(4) Uani . . . C N6 .74182(6) .94780(10) .67840(10) .0332(3) Uani . . . N C6a .77051(7) .97760(10) .55490(10) .0309(3) Uani . . . C C7 .71696(7) 1.0427(2) .43960(10) .0356(4) Uani . . . C C8 .74001(8) 1.0633(2) .31510(10) .0379(4) Uani . . . C C9 .81573(9) 1.0198(2) .29890(10) .0438(4) Uani . . . C C10 .86979(8) .9598(2) .41380(10) .0416(4) Uani . . . C C10a .84801(7) .9384(2) .54070(10) .0331(3) Uani . . . C N11 .90638(6) .88070(10) .65710(10) .0348(3) Uani . . . N Cl .67268(2) 1.14899(5) .17568(4) .05560(10) Uani . . . Cl O .75713(7) .9534(2) .91540(10) .0619(4) Uani . . . O C1' .66060(7) .88720(10) .65590(10) .0336(3) Uani . . . C C2' .60226(8) .9632(2) .7060(2) .0460(4) Uani . . . C C3' .52425(9) .9055(2) .6817(2) .0531(5) Uani . . . C C4' .50528(8) .7728(2) .6079(2) .0514(5) Uani . . . C C5' .56360(10) .6987(2) .5570(2) .0545(5) Uani . . . C C6' .64216(9) .7548(2) .5817(2) .0452(5) Uani . . . C H1 .9677(10) .711(2) .5781(19) .052(5) Uiso . . . H H41 .8627(10) 1.1417(19) .7644(18) .043(4) Uiso . . . H H42 .8872(10) 1.083(2) .9237(19) .051(5) Uiso . . . H H7 .6646(10) 1.073(2) .4493(18) .047(4) Uiso . . . H H9 .8325(10) 1.034(2) .2145(19) .053(5) Uiso . . . H H10 .9219(11) .936(2) .4080(18) .051(5) Uiso . . . H H2' .6144(12) 1.058(2) .756(2) .064(6) Uiso . . . H H3' .4814(13) .962(3) .717(2) .082(7) Uiso . . . H H4' .4493(12) .732(2) .589(2) .067(6) Uiso . . . H H5' .5508(13) .606(3) .503(2) .076(6) Uiso . . . H H6' .6817(12) .702(2) .548(2) .062(5) Uiso . . . 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 .0367(6) .0607(8) .0339(6) .0141(6) .0090(5) .0001(6) N2 .0412(6) .0667(8) .0354(6) .0145(6) .0061(5) .0019(5) N3 .0356(5) .0570(7) .0322(5) .0017(5) .0051(4) -.0006(5) C3a .0293(5) .0436(6) .0294(5) -.0045(5) .0084(4) -.0017(5) C4 .0316(5) .0437(7) .0366(6) -.0057(5) .0091(5) -.0090(5) C5 .0332(6) .0485(7) .0328(6) -.0051(5) .0124(5) -.0054(5) N6 .0271(4) .0439(5) .0310(5) -.0051(4) .0116(3) -.0028(4) C6a .0280(5) .0363(6) .0299(5) -.0016(4) .0099(4) -.0009(4) C7 .0299(5) .0395(6) .0376(6) .0031(5) .0083(4) .0007(5) C8 .0391(6) .0391(6) .0337(6) .0038(5) .0050(5) .0055(5) C9 .0444(7) .0572(8) .0325(6) .0045(6) .0147(5) .0084(6) C10 .0333(6) .0595(8) .0352(6) .0063(6) .0147(5) .0052(6) C10a .0284(5) .0424(6) .0289(5) .0013(4) .0079(4) .0013(4) N11 .0287(4) .0484(6) .0276(4) .0045(4) .0072(3) .0003(4) Cl .0591(2) .0595(2) .0436(2) .0153(2) .0027(2) .0158(2) O .0516(6) .1032(10) .0357(5) -.0235(6) .0201(4) -.0079(6) C1' .0275(5) .0391(6) .0356(6) -.0043(4) .0105(4) -.0002(5) C2' .0357(6) .0505(8) .0562(8) -.0054(6) .0197(6) -.0127(6) C3' .0317(6) .0696(10) .0622(9) -.0031(6) .0194(6) -.0046(8) C4' .0329(6) .0636(9) .0561(8) -.0137(6) .0074(6) .0047(7) C5' .0488(8) .0487(8) .0645(10) -.0161(7) .0101(7) -.0105(7) C6' .0390(6) .0433(7) .0554(8) -.0045(6) .0151(6) -.0093(6) 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 C1 N2 . . 1.304(2) yes C1 N11 . . 1.365(2) yes C1 H1 . . 1.000(10) no N2 N3 . . 1.395(2) yes N3 C3a . . 1.302(2) yes C3a C4 . . 1.480(2) yes C3a N11 . . 1.367(2) yes C4 C5 . . 1.512(2) yes C4 H41 . . 1.010(10) no C4 H42 . . .950(10) no C5 N6 . . 1.383(2) yes C5 O . . 1.210(2) no N6 C6a . . 1.430(2) yes N6 C1' . . 1.448(2) no C6a C7 . . 1.395(2) no C6a C10a . . 1.400(2) yes C7 C8 . . 1.377(2) no C7 H7 . . .960(10) no C8 C9 . . 1.387(2) no C8 Cl . . 1.7340(10) no C9 C10 . . 1.379(2) no C9 H9 . . .94(2) no C10 C10a . . 1.390(2) no C10 H10 . . .920(10) no C10a N11 . . 1.417(2) yes C1' C2' . . 1.380(2) no C1' C6' . . 1.376(2) no C2' C3' . . 1.387(2) no C2' H2' . . .97(2) no C3' C4' . . 1.378(3) no C3' H3' . . 1.01(2) no C4' C5' . . 1.376(3) no C4' H4' . . .99(2) no C5' C6' . . 1.390(2) no C5' H5' . . .98(2) no C6' H6' . . .94(2) no