#------------------------------------------------------------------------------ #$Date: 2009-11-18 16:56:34 +0200 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/1100229.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_1100229 _chemical_formula_sum 'C19 H18 Cl3 N O2' _[local]_cod_chemical_formula_sum_orig 'C19 H18 Cl3 N1 O2' _chemical_formula_moiety ; C18 H17 N1 O2,C1 H1 Cl3 ; _journal_volume 7 _journal_year 2001 _journal_page_first 4512 _journal_name_full 'Chemistry-A European Journal' loop_ _publ_author_name "T.Bach" "H.Bergmann" "H.Brummerhop" "W.Lewis" "K.Harms" _chemical_name_systematic ; (1RS,6SR)-8,8-diphenyl-7-oxa-2-azabicyclo[4.2.0]octan-3-one chloroform solvate ; _chemical_melting_point 443.15 _cell_volume 1904.427 _exptl_crystal_colour 'colorless.' _exptl_crystal_density_diffrn 1.391 _exptl_crystal_description 'prism' _diffrn_ambient_temperature 193 _refine_ls_R_factor_gt 5.79 _refine_ls_wR_factor_gt 5.79 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P -1' _symmetry_Int_Tables_number 2 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x,-y,-z _cell_length_a 7.6990(11) _cell_length_b 13.7214(19) _cell_length_c 18.8308(14) _cell_angle_alpha 89.963(16) _cell_angle_beta 80.265(16) _cell_angle_gamma 76.440(17) _cell_formula_units_Z 4 loop_ _atom_type_symbol _atom_type_radius_bond C 0.68 H 0.23 Cl 0.99 N 0.68 O 0.68 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z N1 N 0.9005(10) 0.1317(5) -0.0097(4) H1 H 0.986(9) 0.075(5) -0.033(3) O1 O 0.8227(7) 0.0387(3) 0.0846(2) C1 C 0.8195(8) 0.1228(5) 0.0593(3) C2 C 0.7231(13) 0.2189(6) 0.1011(5) H2 H 0.80580 0.23850 0.13030 H3 H 0.61700 0.20730 0.13470 C3 C 0.6591(10) 0.3045(6) 0.0539(4) H4 H 0.60960 0.36700 0.08420 H5 H 0.56030 0.29050 0.03110 C4 C 0.8121(9) 0.3194(5) -0.0043(4) H6 H 0.76470 0.36290 -0.04280 O2 O 0.9527(6) 0.3550(3) 0.0232(3) C5 C 1.0897(9) 0.2629(5) -0.0057(4) C6 C 0.9439(9) 0.2245(5) -0.0360(4) H7 H 0.96550 0.22390 -0.08990 C7 C 1.1730(9) 0.2064(5) 0.0538(3) C8 C 1.1638(9) 0.2536(6) 0.1190(4) H8 H 1.10170 0.32230 0.12690 C9 C 1.2448(11) 0.2021(8) 0.1748(4) H9 H 1.24100 0.23620 0.21920 C10 C 1.3285(12) 0.1028(7) 0.1637(4) H10 H 1.37880 0.06670 0.20150 C11 C 1.3413(11) 0.0536(6) 0.0980(4) H11 H 1.40360 -0.01500 0.09030 C12 C 1.2626(10) 0.1051(5) 0.0435(4) H12 H 1.26990 0.07110 -0.00130 C13 C 1.2388(9) 0.2852(5) -0.0635(4) C14 C 1.3350(11) 0.2121(6) -0.1139(4) H13 H 1.30330 0.14930 -0.11490 C15 C 1.4789(10) 0.2294(6) -0.1636(4) H14 H 1.54780 0.17720 -0.19720 C16 C 1.523(1) 0.3213(6) -0.1648(4) H15 H 1.62150 0.33230 -0.19910 C17 C 1.4234(11) 0.3970(6) -0.1160(4) H16 H 1.45140 0.46090 -0.11780 C18 C 1.2804(11) 0.3805(6) -0.0636(4) H17 H 1.21360 0.43200 -0.02910 N2 N 1.5839(9) 0.4836(5) 0.4058(3) H18 H 1.493(13) 0.534(7) 0.450(5) O3 O 1.6951(7) 0.3856(4) 0.4924(2) C19 C 1.6891(9) 0.3987(5) 0.4277(4) C20 C 1.7993(10) 0.3227(6) 0.3693(4) H19 H 1.91260 0.28720 0.38540 H20 H 1.72960 0.27240 0.36230 C21 C 1.8473(9) 0.3691(6) 0.2981(4) H21 H 1.93620 0.40940 0.30270 H22 H 1.90570 0.31490 0.26100 C22 C 1.6852(10) 0.4348(6) 0.2735(4) H23 H 1.72210 0.47790 0.23360 O4 O 1.5570(6) 0.3803(3) 0.2545(2) C23 C 1.4105(9) 0.4334(5) 0.3105(3) C24 C 1.5421(9) 0.4967(5) 0.3334(3) H24 H 1.50560 0.56900 0.32190 C25 C 1.3416(10) 0.3629(6) 0.3632(4) C26 C 1.2417(11) 0.3945(7) 0.4295(4) H25 H 1.21540 0.46340 0.44420 C27 C 1.1782(14) 0.3270(9) 0.4756(5) H26 H 1.10680 0.35030 0.52130 C28 C 1.2169(12) 0.2269(8) 0.4562(6) H27 H 1.17230 0.18150 0.48840 C29 C 1.3194(12) 0.1926(6) 0.3908(5) H28 H 1.34730 0.12320 0.37730 C30 C 1.3833(10) 0.2603(6) 0.3435(4) H29 H 1.45520 0.23670 0.29800 C31 C 1.2588(9) 0.4992(5) 0.2783(3) C32 C 1.1446(12) 0.5815(7) 0.3173(4) H30 H 1.16390 0.59840 0.36370 C33 C 1.0001(10) 0.6401(6) 0.2884(4) H31 H 0.92130 0.69630 0.31560 C34 C 0.9717(10) 0.6167(6) 0.2210(4) H32 H 0.87340 0.65650 0.20170 C35 C 1.0863(11) 0.5355(6) 0.1817(4) H33 H 1.06760 0.51990 0.13480 C36 C 1.2290(13) 0.4760(7) 0.2095(4) H34 H 1.30650 0.41950 0.18200 C37 C 0.8566(16) -0.0080(7) 0.2412(5) H35 H 0.81240 0.02120 0.19700 Cl1 Cl 1.0505(4) -0.10416(19) 0.21450(14) Cl2 Cl 0.9007(6) 0.0860(2) 0.2904(2) Cl3 Cl 0.6875(5) -0.0579(3) 0.2913(2) C38 C 1.293(2) -0.1769(9) 0.4434(6) H36 H 1.25920 -0.23050 0.47500 Cl4 Cl 1.1301(9) -0.1362(5) 0.3936(3) Cl5 Cl 1.3185(9) -0.0836(4) 0.4961(3) Cl6 Cl 1.4921(8) -0.2293(3) 0.3831(3)