#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006670.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_2006670 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 1721 _journal_page_last 1723 _publ_section_title ; (3aR*,4S*,5S*,7aR*)-4-Nitrobenzoic Acid 5-Methyl-1,3,3a,4,5,7a-hexahydroisobenzofuran-4-yl Ester ; _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 'Batey, Robert A.' 'Lin, Denny' 'Lough, Alan J.' _chemical_formula_sum 'C16 H17 N O5' _chemical_formula_weight 303.31 _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 8.0485(9) _cell_length_b 14.301(2) _cell_length_c 13.2703(14) _cell_angle_alpha 90.00 _cell_angle_beta 91.769(7) _cell_angle_gamma 90.00 _cell_volume 1526.7(3) _cell_formula_units_Z 4 _cell_measurement_temperature 213(2) _exptl_crystal_density_diffrn 1.320 _diffrn_ambient_temperature 213(2) _refine_ls_R_factor_obs .0433 _refine_ls_wR_factor_obs .1212 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 O1 .20941(10) .74125(5) .42078(6) .0378(2) Uani d . 1 . O O2 .0743(2) .77328(7) .56236(8) .0654(3) Uani d . 1 . O O3 .52612(10) .50303(6) .34977(7) .0476(2) Uani d . 1 . O O4 .3387(2) 1.23088(8) .51066(12) .0883(4) Uani d . 1 . O O5 .4497(2) 1.19499(8) .37049(11) .0813(4) Uani d . 1 . O C1 .1582(2) .79776(8) .49350(9) .0392(3) Uani d . 1 . C C2 .16110(13) .64308(7) .42684(8) .0324(2) Uani d . 1 . C H2A .17212 .62196 .49778 .039 Uiso calc R 1 . H C3 -.01990(13) .62778(8) .38804(9) .0374(2) Uani d . 1 . C H3A -.09335 .64060 .44490 .045 Uiso calc R 1 . H C4 -.04847(15) .52714(9) .35631(10) .0429(3) Uani d . 1 . C H4A -.15818 .50961 .33886 .051 Uiso calc R 1 . H C5 .06742(15) .46160(8) .35097(9) .0418(3) Uani d . 1 . C H5A .03901 .40118 .32852 .050 Uiso calc R 1 . H C6 .24373(14) .48425(7) .38084(9) .0348(2) Uani d . 1 . C H6A .25883 .47149 .45388 .042 Uiso calc R 1 . H C7 .27825(12) .58793(7) .36386(8) .0310(2) Uani d . 1 . C H7A .25618 .60299 .29187 .037 Uiso calc R 1 . H C8 .46408(14) .59168(8) .38599(10) .0412(3) Uani d . 1 . C H8A .51464 .64401 .35040 .049 Uiso calc R 1 . H H8B .48788 .59867 .45847 .049 Uiso calc R 1 . H C9 .38885(15) .44064(8) .32773(10) .0424(3) Uani d . 1 . C H9A .41247 .37778 .35384 .051 Uiso calc R 1 . H H9B .36574 .43667 .25491 .051 Uiso calc R 1 . H C10 -.0716(2) .69417(10) .30187(10) .0490(3) Uani d . 1 . C H10A -.1834 .6789 .2778 .073 Uiso calc R 1 . H H10B .0046 .6875 .2471 .073 Uiso calc R 1 . H H10C -.0689 .75815 .3261 .073 Uiso calc R 1 . H C11 .21448(14) .89604(8) .47835(8) .0355(2) Uani d . 1 . C C12 .2936(2) .92342(8) .39160(9) .0406(3) Uani d . 1 . C H12A .3130 .87940 .34069 .049 Uiso calc R 1 . H C13 .3442(2) 1.01547(8) .37970(10) .0436(3) Uani d . 1 . C H13A .3981 1.03460 .32134 .052 Uiso calc R 1 . H C14 .31311(15) 1.07806(8) .45589(10) .0413(3) Uani d . 1 . C C15 .2327(2) 1.05345(9) .54211(10) .0457(3) Uani d . 1 . C H15A .2120 1.09810 .59216 .055 Uiso calc R 1 . H C16 .1832(2) .96151(9) .55336(9) .0422(3) Uani d . 1 . C H16A .1285 .94311 .61167 .051 Uiso calc R 1 . H N1 .3703(2) 1.17553(8) .44456(11) .0557(3) Uani d . 1 . N 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 .0468(5) .0281(4) .0393(4) -.0037(3) .0116(3) -.0017(3) O2 .0999(9) .0464(5) .0520(6) -.0146(5) .0376(6) -.0091(4) O3 .0349(4) .0452(5) .0629(6) .0018(4) .0065(4) -.0064(4) O4 .1040(10) .0412(6) .1201(11) -.0132(6) .0097(8) -.0324(7) O5 .1069(10) .0407(6) .0969(10) -.0165(6) .0109(8) .0083(6) C1 .0475(6) .0345(5) .0361(6) -.0017(5) .0065(5) -.0038(4) C2 .0376(5) .0272(5) .0326(5) -.0037(4) .0061(4) .0013(4) C3 .0329(5) .0404(6) .0392(6) .0001(5) .0082(4) .0016(5) C4 .0338(6) .0472(7) .0478(6) -.0116(5) .0026(5) .0007(5) C5 .0426(6) .0367(6) .0463(6) -.0139(5) .0048(5) -.0029(5) C6 .0385(6) .0288(5) .0373(5) -.0042(4) .0041(4) .0008(4) C7 .0314(5) .0293(5) .0326(5) -.0044(4) .0037(4) .0007(4) C8 .0348(5) .0385(6) .0506(7) -.0042(5) .0022(5) -.0038(5) C9 .0437(6) .0343(6) .0494(7) -.0002(5) .0048(5) -.0026(5) C10 .0453(7) .0541(7) .0475(7) .0075(6) .0015(5) .0079(6) C11 .0378(6) .0318(5) .0367(5) .0014(4) -.0014(4) -.0025(4) C12 .0498(7) .0307(5) .0417(6) -.0004(5) .0062(5) -.0037(4) C13 .0483(7) .0324(6) .0501(7) .0004(5) .0040(5) .0024(5) C14 .0396(6) .0288(5) .0547(7) .0020(4) -.0112(5) -.0025(5) C15 .0492(7) .0389(6) .0483(7) .0061(5) -.0090(5) -.0144(5) C16 .0473(6) .0415(6) .0378(6) .0021(5) -.0008(5) -.0074(5) N1 .0550(7) .0322(5) .0787(9) -.0012(5) -.0151(6) -.0040(6) 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 C1 . 1.3336(14) N O1 C2 . 1.4597(12) N O2 C1 . 1.2049(14) N O3 C9 . 1.4430(15) Y O3 C8 . 1.4500(15) Y O4 N1 . 1.214(2) N O5 N1 . 1.221(2) N C1 C11 . 1.492(2) N C2 C7 . 1.5027(14) Y C2 C3 . 1.546(2) Y C3 C4 . 1.515(2) Y C3 C10 . 1.534(2) N C4 C5 . 1.326(2) Y C5 C6 . 1.497(2) Y C6 C9 . 1.517(2) Y C6 C7 . 1.5266(14) Y C7 C8 . 1.516(2) Y C11 C12 . 1.389(2) N C11 C16 . 1.395(2) N C12 C13 . 1.388(2) N C13 C14 . 1.379(2) N C14 C15 . 1.377(2) N C14 N1 . 1.477(2) N C15 C16 . 1.383(2) N _cod_database_code 2006670