#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006484.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_2006484 _journal_name_full 'Acta Crystallographica' _journal_year 1997 _journal_volume C53 _journal_page_first 1280 _journal_page_last 1282 _publ_section_title ; Hydrogen Bonding and Ring Asymmetry in a Substituted Cyclopropane: (+)-trans- (1S,2S)-2-Phenylcyclopropanecarboxylic Acid at 208 K ; loop_ _publ_author_name 'Gerkin, Roger E.' _chemical_name_common '(+)-trans-2-phenylcyclopropanecarboxylic acid' _chemical_formula_moiety 'C10 H10 O2 ' _chemical_formula_sum 'C10 H10 O2' _chemical_formula_weight 162.19 _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x, 1/2 +y, -z' _cell_length_a 12.038(2) _cell_length_b 5.5060(10) _cell_length_c 13.0870(10) _cell_angle_alpha 90 _cell_angle_beta 94.576(9) _cell_angle_gamma 90 _cell_volume 864.6(2) _cell_formula_units_Z 4 _cell_measurement_temperature 208 _exptl_crystal_density_diffrn 1.246 _diffrn_ambient_temperature 208 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_calc_attached_atom O1A .44850(10) .6561 .68940(10) .0550(5) Uij ? ? O2A .54200(10) .9778(6) .75450(10) .0680(6) Uij ? ? C1A .5801(2) .8362(7) .5907(2) .0457(7) Uij ? ? C2A .7083(2) .8298(6) .6041(2) .0426(7) Uij ? ? C3A .6483(2) 1.0542(7) .5681(2) .0543(9) Uij ? ? C4A .5205(2) .8288(7) .6848(2) .0467(7) Uij ? ? C5A .7669(2) .6686(6) .5348(2) .0408(6) Uij ? ? C6A .8512(2) .5212(7) .5765(2) .0503(7) Uij ? ? C7A .9044(2) .3579(7) .5167(2) .0634(9) Uij ? ? C8A .8734(2) .3399(7) .4140(2) .0657(9) Uij ? ? C9A .7902(2) .4874(8) .3706(2) .0613(8) Uij ? ? C10A .7371(2) .6532(7) .4301(2) .0513(7) Uij ? ? O1B .4289(2) .9845(6) .91770(10) .0714(6) Uij ? ? O2B .35160(10) .6350(5) .86300(10) .0617(6) Uij ? ? C1B .3136(2) .7796(6) 1.0258(2) .0466(8) Uij ? ? C2B .2456(2) .9947(7) 1.0590(2) .0417(7) Uij ? ? C3B .3535(2) .9308(8) 1.1157(2) .0629(10) Uij ? ? C4B .3679(2) .7982(7) .9289(2) .0488(8) Uij ? ? C5B .1377(2) .9529(6) 1.10450(10) .0369(6) Uij ? ? C6B .0533(2) 1.1218(6) 1.0879(2) .0449(7) Uij ? ? C7B -.0482(2) 1.0906(7) 1.1299(2) .0541(8) Uij ? ? C8B -.0669(2) .8878(7) 1.1873(2) .0577(9) Uij ? ? C9B .0161(2) .7177(7) 1.2037(2) .0585(9) Uij ? ? C10B .1181(2) .7498(6) 1.1633(2) .0481(7) Uij ? ? H1A .5480(10) .753(4) .5320(10) .037(6) Uiso ? ? H1B .281(2) .626(5) 1.035(2) .055(8) Uiso ? ? H2A .7410(10) .829(4) .6750(10) .034(5) Uiso ? ? H2B .248(2) 1.132(5) 1.0150(10) .041(6) Uiso ? ? H3A1 .651(2) 1.093(5) .494(2) .068(8) Uiso ? ? H3B1 .413(2) 1.035(6) 1.106(2) .079(9) Uiso ? ? H3A2 .649(2) 1.190(5) .615(2) .051(8) Uiso ? ? H3B2 .349(2) .853(5) 1.184(2) .063(8) Uiso ? ? H4A .406(3) .640(10) .765(3) .220(10) Uiso ? ? H4B .475(3) .990(10) .849(3) .250(10) Uiso ? ? H6A .8739 .5324 .6499 .0603 Uiso calc C6A H6B .0652 1.2655 1.0459 .0539 Uiso calc C6B H7A .9643 .2550 .5479 .0760 Uiso calc C7A H7B -.1067 1.2137 1.1185 .0649 Uiso calc C7B H8A .9102 .2225 .3717 .0788 Uiso calc C8A H8B -.1388 .8647 1.2162 .0692 Uiso calc C8B H9A .7684 .4754 .2970 .0735 Uiso calc C9A H9B .0031 .5724 1.2444 .0702 Uiso calc C9B H10A .6787 .7592 .3984 .0616 Uiso calc C10A H10B .1769 .6281 1.1763 .0577 Uiso calc C10B 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 O1A .0447(9) .0720(10) .0495(10) -.0140(10) .0116(7) -.0030(10) O2A .0810(10) .0690(10) .0580(10) -.0220(10) .0300(9) -.0190(10) C1A .0380(10) .060(2) .0400(10) -.0060(10) .0064(10) -.0020(10) C2A .0380(10) .049(2) .0410(10) -.0070(10) .0022(10) .0030(10) C3A .057(2) .051(2) .057(2) .000(2) .0160(10) .004(2) C4A .0370(10) .055(2) .0500(10) -.0010(10) .0080(10) .0010(10) C5A .0360(10) .046(2) .0410(10) -.0090(10) .0104(9) .0030(10) C6A .0430(10) .057(2) .0520(10) -.0010(10) .0120(10) .0050(10) C7A .055(2) .064(2) .073(2) .003(2) .0210(10) .008(2) C8A .064(2) .061(2) .078(2) -.008(2) .0370(10) -.011(2) C9A .062(2) .076(2) .0470(10) -.021(2) .0200(10) -.009(2) C10A .0490(10) .060(2) .0440(10) -.005(2) .0070(10) .0020(10) O1B .0780(10) .0660(10) .0750(10) -.0200(10) .0380(10) -.0050(10) C1B .0450(10) .046(2) .0510(10) .0040(10) .0130(10) .0040(10) O2B .0580(10) .0720(10) .0580(10) -.0070(10) .0225(8) -.0120(10) C2B .0440(10) .041(2) .0410(10) -.0020(10) .0080(10) .0010(10) C3B .0450(10) .091(3) .052(2) -.005(2) .0020(10) -.003(2) C4B .0380(10) .057(2) .0530(10) .0060(10) .0130(10) .0000(10) C5B .0440(10) .0380(10) .0280(10) -.0010(10) .0033(9) -.0050(10) C6B .0520(10) .044(2) .0400(10) .0020(10) .0050(10) -.0040(10) C7B .0490(10) .058(2) .0560(10) .0090(10) .0100(10) -.0130(10) C8B .0540(10) .068(2) .055(2) -.010(2) .0240(10) -.019(2) C9B .080(2) .050(2) .0500(10) -.013(2) .0250(10) .0000(10) C10B .0590(10) .043(2) .0430(10) .0050(10) .0130(10) .0030(10) 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 O1A C4A ? ? 1.291(3) yes O1A H4A ? ? 1.15(4) no O2A C4A ? ? 1.238(3) yes C1A C2A ? ? 1.539(3) yes C1A C3A ? ? 1.497(4) yes C1A C4A ? ? 1.475(3) no C1A H1A ? ? .95(2) no C2A C3A ? ? 1.488(4) yes C2A C5A ? ? 1.487(3) no C2A H2A ? ? .98(2) no C3A H3A2 ? ? .97(2) no C3A H3A1 ? ? 1.00(2) no C5A C6A ? ? 1.378(3) no C5A C10A ? ? 1.391(3) no C6A C7A ? ? 1.381(4) no C6A H6A ? ? .980 no C7A C8A ? ? 1.370(3) no C7A H7A ? ? .980 no C8A C9A ? ? 1.376(4) no C8A H8A ? ? .980 no C9A C10A ? ? 1.389(4) no C9A H9A ? ? .980 no C10A H10A ? ? .980 no O1B C4B ? ? 1.277(4) yes O1B H4B ? ? 1.10(4) no C1B C2B ? ? 1.523(4) yes C1B C3B ? ? 1.488(4) yes C1B C4B ? ? 1.477(3) no C1B H1B ? ? .94(3) no O2B C4B ? ? 1.250(3) yes C2B C3B ? ? 1.485(3) yes C2B C5B ? ? 1.489(3) no C2B H2B ? ? .95(2) no C3B H3B1 ? ? .94(3) no C3B H3B2 ? ? 1.00(2) no C5B C6B ? ? 1.381(3) no C5B C10B ? ? 1.388(3) no C6B C7B ? ? 1.391(3) no C6B H6B ? ? .980 no C7B C8B ? ? 1.374(4) no C7B H7B ? ? .980 no C8B C9B ? ? 1.374(4) no C8B H8B ? ? .980 no C9B C10B ? ? 1.387(3) no C9B H9B ? ? .980 no C10B H10B ? ? .980 no