#------------------------------------------------------------------------------ #$Date: 2009-11-16 01:43:51 +0000 (Mon, 16 Nov 2009) $ #$Revision: 853 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200780.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_2200780 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o1084 _journal_page_last o1086 _publ_section_title ; 2-[3-(4-Chlorophenyl)pyrazol-5-yl]-1-(2-hydroxy-4-methoxyphenyl)ethanone ; _space_group_IT_number 15 _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2 /c' loop_ _publ_author_name 'Errington, William' 'Kumar, Rajesh' 'Kumar, Naresh' 'Parmar, Virinder S.' 'Roy, Sucharita' _chemical_formula_moiety 'C18 H15 Cl N2 O3' _chemical_formula_sum 'C18 H15 Cl N2 O3' _chemical_formula_iupac 'C18 H15 Cl N2 O3' _chemical_formula_weight 342.77 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z-1/2' _cell_length_a 30.1055(18) _cell_length_b 7.5383(11) _cell_length_c 13.8612(14) _cell_angle_alpha 90.00 _cell_angle_beta 90.338(4) _cell_angle_gamma 90.00 _cell_volume 3145.7(6) _cell_formula_units_Z 8 _cell_measurement_temperature 200(2) _exptl_crystal_density_diffrn 1.448 _diffrn_ambient_temperature 200(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 Cl1 .038277(18) .04558(8) .33182(4) .0644(2) Uani d . 1 . . Cl O1 .26052(4) .12928(17) .90110(9) .0462(3) Uani d . 1 . . O O2 .30704(4) .06150(17) 1.04683(9) .0443(3) Uani d . 1 . . O H2 .2848(7) .077(3) 1.0047(18) .079(8) Uiso d . 1 . . H O3 .46303(4) .1403(2) 1.02449(10) .0599(4) Uani d . 1 . . O N1 .20464(5) .2725(2) .76611(11) .0420(4) Uani d . 1 . . N H1 .2061(6) .311(3) .8304(15) .064(6) Uiso d . 1 . . H N2 .16585(4) .2512(2) .71830(10) .0418(4) Uani d . 1 . . N C1 .29386(5) .1709(2) .85314(12) .0358(4) Uani d . 1 . . C C2 .28723(5) .2386(2) .75169(12) .0369(4) Uani d . 1 . . C H2A .2964 .3647 .7495 .044 Uiso calc R 1 . . H H2B .3071 .1716 .7082 .044 Uiso calc R 1 . . H C1' .33797(5) .1605(2) .89635(12) .0337(4) Uani d . 1 . . C C2' .34283(5) .1065(2) .99283(12) .0349(4) Uani d . 1 . . C C3' .38389(6) .0970(2) 1.03825(13) .0387(4) Uani d . 1 . . C H3'A .3863 .0593 1.1035 .046 Uiso calc R 1 . . H C4' .42118(6) .1434(2) .98684(14) .0440(5) Uani d . 1 . . C C5' .41779(6) .1987(3) .89104(14) .0502(5) Uani d . 1 . . C H5'A .4437 .2313 .8566 .060 Uiso calc R 1 . . H C6' .37724(5) .2061(2) .84693(14) .0427(5) Uani d . 1 . . C H6'A .3754 .2426 .7814 .051 Uiso calc R 1 . . H C7' .46876(7) .0764(3) 1.12064(16) .0625(6) Uani d . 1 . . C H7'A .5003 .0810 1.1383 .094 Uiso calc R 1 . . H H7'B .4582 -.0463 1.1246 .094 Uiso calc R 1 . . H H7'C .4517 .1508 1.1651 .094 Uiso calc R 1 . . H C3" .17761(5) .1909(2) .63156(12) .0345(4) Uani d . 1 . . C C4" .22404(5) .1724(2) .62598(12) .0362(4) Uani d . 1 . . C H4"A .2406 .1320 .5722 .043 Uiso calc R 1 . . H C5" .24036(5) .2245(2) .71353(12) .0350(4) Uani d . 1 . . C C1"' .14354(5) .1523(2) .55815(12) .0354(4) Uani d . 1 . . C C2"' .15438(6) .0798(2) .46912(13) .0400(4) Uani d . 1 . . C H2"A .1846 .0538 .4556 .048 Uiso calc R 1 . . H C3"' .12251(6) .0444(2) .39991(14) .0431(5) Uani d . 1 . . C H3"A .1305 -.0059 .3396 .052 Uiso calc R 1 . . H C4"' .07886(6) .0835(2) .41979(14) .0442(5) Uani d . 1 . . C C5"' .06649(6) .1524(3) .50759(14) .0492(5) Uani d . 1 . . C H5"A .0361 .1760 .5207 .059 Uiso calc R 1 . . H C6"' .09861(6) .1869(2) .57632(13) .0451(5) Uani d . 1 . . C H6"A .0902 .2348 .6369 .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 Cl1 .0522(3) .0821(4) .0588(4) -.0039(3) -.0188(3) .0014(3) O1 .0280(6) .0703(9) .0405(7) -.0013(6) .0062(6) .0058(7) O2 .0296(7) .0665(9) .0369(7) .0002(6) .0075(6) .0018(6) O3 .0299(7) .0867(10) .0631(10) -.0054(7) -.0064(7) .0179(8) N1 .0324(8) .0613(10) .0323(8) .0048(7) .0014(7) -.0013(8) N2 .0323(8) .0602(10) .0329(8) .0059(7) .0013(7) .0034(7) C1 .0313(9) .0365(9) .0396(10) -.0015(7) .0072(8) -.0051(8) C2 .0306(9) .0443(10) .0359(10) -.0019(8) .0044(8) -.0016(8) C1' .0283(9) .0354(9) .0374(10) -.0001(7) .0046(8) -.0009(8) C2' .0288(9) .0358(9) .0401(10) -.0003(7) .0077(8) -.0052(8) C3' .0363(10) .0422(10) .0375(10) .0015(8) .0015(8) .0006(8) C4' .0304(10) .0481(11) .0535(12) -.0003(8) -.0034(9) .0048(9) C5' .0282(10) .0654(13) .0572(13) -.0051(9) .0043(9) .0142(11) C6' .0337(10) .0509(11) .0434(11) -.0029(8) .0059(8) .0082(9) C7' .0412(12) .0838(17) .0623(15) -.0024(11) -.0158(11) .0132(13) C3" .0330(9) .0377(10) .0329(9) .0035(7) .0037(8) .0056(8) C4" .0321(9) .0429(10) .0338(10) .0037(8) .0063(8) .0012(8) C5" .0308(9) .0372(9) .0370(10) .0012(7) .0057(8) .0038(8) C1"' .0328(9) .0368(9) .0367(10) .0028(8) .0041(8) .0084(8) C2"' .0330(10) .0469(11) .0403(11) .0031(8) .0048(8) .0068(9) C3"' .0446(11) .0479(11) .0367(10) .0016(9) .0027(9) .0024(9) C4"' .0375(10) .0495(11) .0456(11) -.0017(8) -.0059(9) .0075(9) C5"' .0322(10) .0647(13) .0507(12) .0075(9) .0013(9) .0042(10) C6"' .0367(10) .0592(12) .0395(11) .0097(9) .0039(9) .0027(9) 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 Cl1 C4"' . 1.7445(19) ? O1 C1 . 1.2475(19) ? O2 C2' . 1.3587(19) ? O2 H2 . .89(2) ? O3 C4' . 1.361(2) ? O3 C7' . 1.426(2) ? N1 N2 . 1.3488(19) ? N1 C5" . 1.352(2) ? N1 H1 . .94(2) ? N2 C3" . 1.335(2) ? C1 C1' . 1.455(2) ? C1 C2 . 1.508(2) ? C2 C5" . 1.508(2) ? C2 H2A . .9900 ? C2 H2B . .9900 ? C1' C2' . 1.405(2) ? C1' C6' . 1.412(2) ? C2' C3' . 1.386(2) ? C3' C4' . 1.378(2) ? C3' H3'A . .9500 ? C4' C5' . 1.395(3) ? C5' C6' . 1.363(2) ? C5' H5'A . .9500 ? C6' H6'A . .9500 ? C7' H7'A . .9800 ? C7' H7'B . .9800 ? C7' H7'C . .9800 ? C3" C4" . 1.407(2) ? C3" C1"' . 1.470(2) ? C4" C5" . 1.364(2) ? C4" H4"A . .9500 ? C1"' C2"' . 1.391(2) ? C1"' C6"' . 1.402(2) ? C2"' C3"' . 1.379(2) ? C2"' H2"A . .9500 ? C3"' C4"' . 1.376(2) ? C3"' H3"A . .9500 ? C4"' C5"' . 1.377(3) ? C5"' C6"' . 1.378(3) ? C5"' H5"A . .9500 ? C6"' H6"A . .9500 ?