#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2008156.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_2008156 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1999 _journal_volume 55 _journal_page_first 239 _journal_page_last 241 _publ_section_title ; Two (Z)-3-aryl(alkyl)ideneisoindolin-1-ones ; loop_ _publ_author_name 'Kundu, Nitya G.' 'Khan, M. Wahab' 'Guha, Subhadra' 'Mukherjee, Alok K.' _chemical_name_common '(Z)-3-(2'-hydroxy-2'-methyl)propylidene-N-p-tolyl isoindolin-1-one' _chemical_formula_moiety 'C19 H19 N O2' _chemical_formula_sum 'C19 H19 N O2' _chemical_formula_structural 'C19 H19 N O2' _chemical_formula_analytical 'C19 H19 N O2' _chemical_formula_weight 293.35 _chemical_melting_point 413.0(10) _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 9.426(2) _cell_length_b 9.795(2) _cell_length_c 9.909(2) _cell_angle_alpha 68.70(2) _cell_angle_beta 81.17(2) _cell_angle_gamma 70.00(2) _cell_volume 800.5(3) _cell_formula_units_Z 2 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.217 _diffrn_ambient_temperature 293(2) _refine_ls_R_factor_obs 0.055 _refine_ls_wR_factor_obs 0.104 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 0.2236(3) 0.4952(3) 0.2347(3) 0.0674(9) Uani d . 1 . O O2 0.9094(2) 0.6333(3) 0.1788(3) 0.0715(10) Uani d . 1 . O H20 0.9993 0.5831 0.1872 0.084 Uiso calc . 1 . H N 0.4577(3) 0.5203(3) 0.2337(3) 0.0429(9) Uani d . 1 . N C1 0.2598(4) 0.7424(4) 0.1852(4) 0.0400(10) Uani d . 1 . C C2 0.1185(4) 0.8536(5) 0.1646(5) 0.0550(12) Uani d . 1 . C H2 0.0316 0.8267 0.1707 0.061 Uiso calc . 1 . H C3 0.1108(4) 1.0030(5) 0.1353(5) 0.0599(13) Uani d . 1 . C H3 0.0173 1.0792 0.1202 0.074 Uiso calc . 1 . H C4 0.2398(5) 1.0432(4) 0.1277(4) 0.0565(12) Uani d . 1 . C H4 0.2316 1.1460 0.1074 0.071 Uiso calc . 1 . H C5 0.3797(4) 0.9338(4) 0.1495(4) 0.0461(11) Uani d . 1 . C H5 0.4662 0.9614 0.1432 0.058 Uiso calc . 1 . H C6 0.3887(4) 0.7828(4) 0.1809(4) 0.0375(10) Uani d . 1 . C C7 0.5203(4) 0.6396(4) 0.2112(4) 0.0370(10) Uani d . 1 . C C8 0.3023(4) 0.5765(5) 0.2198(4) 0.0469(11) Uani d . 1 . C C9 0.5343(3) 0.3571(4) 0.2814(5) 0.0372(10) Uani d . 1 . C C10 0.5712(4) 0.2780(5) 0.1844(4) 0.0485(11) Uani d . 1 . C H10 0.5450 0.3291 0.0880 0.067 Uiso calc . 1 . H C11 0.6476(4) 0.1221(5) 0.2323(5) 0.0553(12) Uani d . 1 . C H11 0.6738 0.0689 0.1666 0.078 Uiso calc . 1 . H C12 0.6861(4) 0.0428(4) 0.3757(6) 0.0566(13) Uani d . 1 . C C13 0.6448(5) 0.1250(5) 0.4689(5) 0.0697(14) Uani d . 1 . C H13 0.6699 0.0741 0.5657 0.081 Uiso calc . 1 . H C14 0.5671(4) 0.2810(4) 0.4244(5) 0.0550(12) Uani d . 1 . C H14 0.5376 0.3334 0.4908 0.071 Uiso calc . 1 . H C15 0.7724(5) -0.1269(5) 0.4250(6) 0.095(2) Uani d . 1 . C H15A 0.8617 -0.1455 0.3644 0.106 Uiso calc . 1 . H H15B 0.7099 -0.1836 0.4183 0.106 Uiso calc . 1 . H H15C 0.8004 -0.1598 0.5237 0.106 Uiso calc . 1 . H C16 0.6612(4) 0.6412(4) 0.2126(4) 0.0440(11) Uani d . 1 . C C17 0.8192(4) 0.5305(4) 0.2407(5) 0.0509(12) Uani d . 1 . C C18 0.8459(5) 0.4531(5) 0.4025(5) 0.080(2) Uani d . 1 . C H18A 0.7899 0.3810 0.4431 0.103 Uiso calc . 1 . H H18B 0.8129 0.5299 0.4490 0.103 Uiso calc . 1 . H H18C 0.9516 0.3996 0.4175 0.103 Uiso calc . 1 . H C19 0.8650(4) 0.4135(5) 0.1646(6) 0.088(2) Uani d . 1 . C H19A 0.8156 0.3364 0.2117 0.108 Uiso calc . 1 . H H19B 0.9725 0.3657 0.1681 0.108 Uiso calc . 1 . H H19C 0.8361 0.4637 0.0654 0.108 Uiso calc . 1 . H H16 0.6629 0.7396 0.1881 0.042 Uiso calc . 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 O1 0.0319(15) 0.060(2) 0.113(3) -0.0191(14) -0.007(2) -0.025(2) O2 0.0263(14) 0.059(2) 0.128(3) -0.0185(13) -0.004(2) -0.024(2) N 0.019(2) 0.037(2) 0.069(3) -0.0044(15) -0.009(2) -0.015(2) C1 0.027(2) 0.041(2) 0.051(3) -0.009(2) -0.010(2) -0.013(2) C2 0.033(2) 0.055(3) 0.076(3) -0.008(2) -0.012(2) -0.022(2) C3 0.035(2) 0.055(3) 0.082(4) 0.000(2) -0.016(2) -0.021(2) C4 0.056(3) 0.043(2) 0.063(3) -0.006(2) -0.014(2) -0.014(2) C5 0.040(2) 0.044(2) 0.054(3) -0.011(2) -0.003(2) -0.017(2) C6 0.029(2) 0.039(2) 0.042(3) -0.007(2) -0.007(2) -0.012(2) C7 0.032(2) 0.041(2) 0.040(3) -0.011(2) -0.005(2) -0.015(2) C8 0.029(2) 0.049(3) 0.059(3) -0.012(2) -0.006(2) -0.012(2) C9 0.024(2) 0.045(2) 0.041(3) -0.013(2) -0.004(2) -0.009(2) C10 0.052(3) 0.060(3) 0.042(3) -0.021(2) -0.005(2) -0.021(3) C11 0.054(3) 0.052(3) 0.075(4) -0.019(2) 0.004(2) -0.038(3) C12 0.046(3) 0.041(3) 0.071(4) -0.008(2) 0.003(3) -0.013(3) C13 0.072(3) 0.056(3) 0.054(4) 0.005(3) -0.008(3) -0.008(3) C14 0.053(3) 0.056(3) 0.052(3) -0.006(2) 0.001(2) -0.024(2) C15 0.093(4) 0.048(3) 0.129(5) -0.014(3) -0.005(3) -0.020(3) C16 0.029(2) 0.046(2) 0.058(3) -0.014(2) -0.004(2) -0.016(2) C17 0.024(2) 0.039(2) 0.090(4) -0.009(2) -0.001(2) -0.022(2) C18 0.069(3) 0.067(3) 0.092(4) -0.016(2) -0.034(3) -0.002(3) C19 0.043(3) 0.079(3) 0.156(5) -0.014(2) 0.015(3) -0.069(3) 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 C8 . 1.221(4) yes O2 C17 . 1.445(4) yes O2 H20 . 0.820(2) no N C8 . 1.387(4) yes N C7 . 1.417(4) yes N C9 . 1.437(4) yes C1 C2 . 1.390(4) no C1 C6 . 1.391(4) no C1 C8 . 1.453(5) yes C2 C3 . 1.362(5) no C2 H2 . 0.930(4) no C3 C4 . 1.385(5) no C3 H3 . 0.930(3) no C4 C5 . 1.374(5) no C4 H4 . 0.930(4) no C5 C6 . 1.370(4) no C5 H5 . 0.930(4) no C6 C7 . 1.488(4) no C7 C16 . 1.336(4) yes C9 C14 . 1.367(5) no C9 C10 . 1.378(5) no C10 C11 . 1.379(5) no C10 H10 . 0.930(4) no C11 C12 . 1.385(5) no C11 H11 . 0.930(4) no C12 C13 . 1.366(5) no C12 C15 . 1.507(5) no C13 C14 . 1.382(5) no C13 H13 . 0.930(4) no C14 H14 . 0.930(4) no C15 H15A . 0.960(5) no C15 H15B . 0.960(5) no C15 H15C . 0.960(5) no C16 C17 . 1.507(4) yes C17 C19 . 1.503(5) no C17 C18 . 1.523(6) no C18 H18A . 0.960(4) no C18 H18B . 0.960(5) no C18 H18C . 0.960(4) no C19 H19A . 0.960(5) no C19 H19B . 0.960(4) no C19 H19C . 0.960(5) no _cod_database_code 2008156