#------------------------------------------------------------------------------ #$Date: 2025-08-23 00:36:08 +0100 (Sat, 23 Aug 2025) $ #$Revision: 301880 $ #$URL: svn://www.crystallography.net/cod/cif/8/10/11/8101123.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_8101123 loop_ _publ_author_name 'Meenakshi, C.' 'Ramamoorthy, V.' 'Muthusubramanian, S.' 'Sivasubramanian, S.' 'Ziegler, T.' 'Lex, J.' _publ_section_title ; Crystal structure of 2-(3,4-dimethylphenyl)-2-cyclohexene-1-one oxime, C~14~H~17~NO ; _journal_issue 4 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 653 _journal_page_last 654 _journal_volume 216 _journal_year 2001 _chemical_formula_structural 'C14 H17 N O' _chemical_formula_sum 'C14 H17 N O' _chemical_formula_weight 215.29 _chemical_melting_point 428 _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 67.69(1) _cell_angle_beta 80.71(1) _cell_angle_gamma 79.29(1) _cell_formula_units_Z 2 _cell_length_a 6.731(1) _cell_length_b 8.757(1) _cell_length_c 11.348(1) _cell_measurement_temperature 293(2) _cell_volume 604.99(13) _diffrn_ambient_temperature 293(2) _exptl_crystal_density_diffrn 1.182 _cod_database_code 8101123 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group C1 C 0.62504(17) 0.68387(14) 0.04289(10) 0.0394(3) Uani 1 2 d . . . C2 C 0.50140(17) 0.76848(14) -0.06648(10) 0.0394(3) Uani 1 2 d . . . C3 C 0.31097(19) 0.83924(16) -0.04623(12) 0.0475(3) Uani 1 2 d . . . C4 C 0.2059(2) 0.83508(19) 0.08170(13) 0.0547(3) Uani 1 2 d . . . C5 C 0.3117(2) 0.7010(2) 0.19079(13) 0.0571(4) Uani 1 2 d . . . C6 C 0.5402(2) 0.7029(2) 0.16856(13) 0.0520(3) Uani 1 2 d . . . C1' C 0.58952(17) 0.77740(14) -0.19785(11) 0.0406(3) Uani 1 2 d . . . C2' C 0.47586(19) 0.74609(15) -0.27662(12) 0.0448(3) Uani 1 2 d . . . C3' C 0.5493(2) 0.75660(16) -0.40122(12) 0.0479(3) Uani 1 2 d . . . C4' C 0.7445(2) 0.79971(17) -0.44951(12) 0.0523(3) Uani 1 2 d . . . C5' C 0.8571(2) 0.83183(18) -0.37126(12) 0.0544(3) Uani 1 2 d . . . C6' C 0.78238(19) 0.82160(16) -0.24793(12) 0.0475(3) Uani 1 2 d . . . C7' C 0.4192(3) 0.7219(3) -0.48179(17) 0.0674(4) Uani 1 2 d . . . C8' C 0.8327(3) 0.8109(3) -0.58334(16) 0.0774(5) Uani 1 2 d . . . N N 0.79653(14) 0.59960(13) 0.02391(9) 0.0432(3) Uani 1 2 d . . . O O 0.90147(14) 0.52519(13) 0.13440(9) 0.0551(3) Uani 1 2 d . . . H3 H 0.232(2) 0.9034(18) -0.1228(14) 0.052(4) Uiso 1 2 d . . . H4A H 0.060(3) 0.821(2) 0.0878(16) 0.072(5) Uiso 1 2 d . . . H4B H 0.199(3) 0.947(2) 0.0861(15) 0.069(5) Uiso 1 2 d . . . H5A H 0.282(2) 0.586(2) 0.1962(15) 0.071(5) Uiso 1 2 d . . . H5B H 0.259(3) 0.717(2) 0.2725(18) 0.077(5) Uiso 1 2 d . . . H6A H 0.610(2) 0.616(2) 0.2383(16) 0.060(4) Uiso 1 2 d . . . H6B H 0.572(3) 0.811(2) 0.1647(16) 0.077(5) Uiso 1 2 d . . . H7A H 0.492(3) 0.644(2) -0.5202(17) 0.083(5) Uiso 1 2 d . . . H7B H 0.292(3) 0.674(2) -0.4287(19) 0.091(6) Uiso 1 2 d . . . H7C H 0.378(3) 0.821(3) -0.553(2) 0.101(7) Uiso 1 2 d . . . H8A H 0.843(3) 0.703(3) -0.592(2) 0.104(7) Uiso 1 2 d . . . H8B H 0.973(4) 0.848(3) -0.607(2) 0.126(8) Uiso 1 2 d . . . H8C H 0.741(4) 0.888(3) -0.646(2) 0.121(8) Uiso 1 2 d . . . H2' H 0.342(2) 0.7105(17) -0.2415(13) 0.048(3) Uiso 1 2 d . . . H5' H 0.998(3) 0.864(2) -0.4045(15) 0.065(4) Uiso 1 2 d . . . H6' H 0.866(2) 0.8450(19) -0.1949(15) 0.059(4) Uiso 1 2 d . . . HO H 1.015(3) 0.477(2) 0.1024(18) 0.088(6) Uiso 1 2 d . . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 C1 0.0378(6) 0.0439(6) 0.0361(6) -0.0150(5) -0.0021(4) -0.0044(5) C2 0.0401(6) 0.0399(6) 0.0365(6) -0.0136(5) -0.0034(4) -0.0018(4) C3 0.0451(7) 0.0488(7) 0.0443(7) -0.0161(5) -0.0065(5) 0.0045(5) C4 0.0446(7) 0.0630(9) 0.0534(8) -0.0262(6) 0.0008(6) 0.0067(6) C5 0.0504(8) 0.0718(10) 0.0428(7) -0.0218(7) 0.0034(6) 0.0024(6) C6 0.0497(7) 0.0671(9) 0.0411(7) -0.0257(6) -0.0050(5) 0.0011(6) C1' 0.0416(6) 0.0392(6) 0.0352(6) -0.0102(4) -0.0053(4) 0.0028(4) C2' 0.0422(6) 0.0467(7) 0.0429(6) -0.0158(5) -0.0071(5) 0.0023(5) C3' 0.0551(7) 0.0452(7) 0.0406(6) -0.0163(5) -0.0124(5) 0.0086(5) C4' 0.0594(8) 0.0522(7) 0.0365(6) -0.0128(5) -0.0017(5) 0.0044(6) C5' 0.0500(7) 0.0617(8) 0.0425(7) -0.0119(6) 0.0027(6) -0.0067(6) C6' 0.0469(7) 0.0522(7) 0.0394(6) -0.0123(5) -0.0041(5) -0.0068(5) C7' 0.0743(11) 0.0785(11) 0.0577(9) -0.0351(9) -0.0198(8) 0.0041(9) C8' 0.0871(13) 0.0952(14) 0.0439(8) -0.0269(9) 0.0064(8) -0.0053(11) N 0.0371(5) 0.0523(6) 0.0361(5) -0.0125(4) -0.0066(4) -0.0011(4) O 0.0415(5) 0.0763(7) 0.0408(5) -0.0170(4) -0.0114(4) 0.0056(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag C1 N 1.2834(15) . ? C1 C2 1.4792(15) . ? C1 C6 1.5067(16) . ? C2 C3 1.3407(17) . ? C2 C1' 1.4913(15) . ? C3 C4 1.4989(18) . ? C4 C5 1.513(2) . ? C5 C6 1.520(2) . ? C1' C2' 1.3943(17) . ? C1' C6' 1.3927(18) . ? C2' C3' 1.3946(17) . ? C3' C4' 1.401(2) . ? C3' C7' 1.504(2) . ? C4' C5' 1.388(2) . ? C4' C8' 1.5120(19) . ? C5' C6' 1.3834(18) . ? N O 1.4107(13) . ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 ChemSpider 21183594 2 PubChem 6308718