data_2010521 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 85 _journal_page_last 87 _publ_section_title ; Two (Z)-N-aryl-3-benzylideneisoindolin-1-ones ; loop_ _publ_author_name 'Mukherjee, Alok K.' 'Guha, Subhadra ' 'Khan, M. Wahab' 'Kundu, Nitya G.' 'Helliwell, Madeleine ' _chemical_name_common '(Z)-3-benzylidene-N-phenylisoindolin-1-one' _chemical_formula_moiety 'C21 H15 N O' _chemical_formula_sum 'C21 H15 N O' _chemical_formula_structural 'C21 H15 N O' _chemical_formula_analytical 'C21 H15 N O' _chemical_formula_weight 297.34 _symmetry_cell_setting Orthorhombic _symmetry_space_group_name_H-M 'P 21 21 21' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z' '-x, y+1/2, -z+1/2' _cell_length_a 9.366(3) _cell_length_b 19.8750(10) _cell_length_c 8.204(9) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 1527.2(17) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 1.293 _diffrn_ambient_temperature 293(2) 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 N .3855(3) .70495(11) .6379(3) .0473(5) Uani d . 1 . N O .4031(3) .61300(11) .8094(2) .0750(7) Uani d . 1 . O C1 .4946(3) .76486(15) .8630(3) .0572(7) Uani d . 1 . C H1 .5749 .7376 .8539 .064 Uiso calc . 1 . H C2 .4907(4) .8157(2) .9775(4) .0662(9) Uani d . 1 . C H2 .5688 .8226 1.0456 .079 Uiso calc . 1 . H C3 .3725(4) .8564(2) .9917(3) .0658(9) Uani d . 1 . C H3 .3714 .8913 1.0673 .079 Uiso calc . 1 . H C4 .2552(4) .8451(2) .8930(4) .0639(8) Uani d . 1 . C H4 .1746 .8721 .9029 .068 Uiso calc . 1 . H C5 .2577(3) .79367(14) .7795(4) .0528(7) Uani d . 1 . C H5 .1780 .7853 .7150 .052 Uiso calc . 1 . H C6 .3789(3) .75477(13) .7623(3) .0464(6) Uani d . 1 . C C7 .3933(3) .63635(14) .6729(3) .0516(7) Uani d . 1 . C C8 .3869(3) .60185(14) .5141(3) .0477(6) Uani d . 1 . C C9 .3956(4) .53350(15) .4786(4) .0587(8) Uani d . 1 . C H9 .4061 .5016 .5607 .064 Uiso calc . 1 . H C10 .3879(4) .51475(15) .3160(4) .0620(8) Uani d . 1 . C H10 .3930 .4695 .2879 .077 Uiso calc . 1 . H C11 .3730(3) .5624(2) .1960(4) .0594(7) Uani d . 1 . C H11 .3684 .5486 .0879 .067 Uiso calc . 1 . H C12 .3648(3) .63022(15) .2311(3) .0518(7) Uani d . 1 . C H12 .3545 .6620 .1487 .067 Uiso calc . 1 . H C13 .3723(3) .64933(13) .3936(3) .0449(6) Uani d . 1 . C C14 .3718(3) .71650(13) .4677(3) .0409(5) Uani d . 1 . C C15 .3627(3) .77449(14) .3868(3) .0474(6) Uani d . 1 . C H15 .3458 .7701 .2756 .052 Uiso calc . 1 . H C16 .3751(3) .84448(13) .4446(3) .0439(6) Uani d . 1 . C C17 .2704(3) .8911(2) .4065(4) .0560(7) Uani d . 1 . C H17 .1931 .8783 .3424 .061 Uiso calc . 1 . H C18 .2797(4) .9563(2) .4624(4) .0661(9) Uani d . 1 . C H18 .2088 .9872 .4361 .076 Uiso calc . 1 . H C19 .3933(4) .97573(15) .5571(4) .0635(8) Uani d . 1 . C H19 .3974 1.0192 .5987 .071 Uiso calc . 1 . H C20 .5008(3) .9309(2) .5902(4) .0593(7) Uani d . 1 . C H20 .5799 .9445 .6502 .085 Uiso calc . 1 . H C21 .4915(3) .86590(14) .5347(3) .0494(6) Uani d . 1 . C H21 .5646 .8357 .5579 .065 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 N .0598(13) .0417(12) .0405(10) .0026(11) -.0007(11) .0033(9) O .115(2) .0582(13) .0516(11) .0077(14) -.0024(14) .0156(10) C1 .063(2) .064(2) .0449(13) .009(2) -.0047(14) .0035(14) C2 .083(2) .070(2) .0458(14) .000(2) -.012(2) .0021(15) C3 .096(3) .058(2) .0434(14) .001(2) .010(2) -.0015(13) C4 .073(2) .060(2) .058(2) .012(2) .017(2) -.001(2) C5 .0487(14) .056(2) .0539(14) -.0013(14) .0052(13) .0016(14) C6 .0578(15) .0455(14) .0358(11) -.0005(14) .0057(13) .0056(11) C7 .057(2) .046(2) .0515(14) .0044(14) .0011(15) .0083(13) C8 .0466(14) .0451(15) .0513(14) .0007(13) .0014(13) .0041(12) C9 .062(2) .045(2) .069(2) .0050(14) -.001(2) .0065(15) C10 .065(2) .048(2) .074(2) .0005(15) .003(2) -.0125(15) C11 .059(2) .062(2) .057(2) .000(2) .006(2) -.0146(14) C12 .055(2) .056(2) .0452(12) -.0010(15) .0032(13) -.0027(12) C13 .0401(13) .048(2) .0467(13) .0018(13) .0032(13) .0019(11) C14 .0384(12) .0472(14) .0370(11) -.0001(12) .0014(11) .0005(10) C15 .0515(15) .0494(15) .0413(12) -.0031(13) -.0015(13) .0042(11) C16 .0453(14) .0457(14) .0406(12) -.0028(12) .0042(12) .0066(11) C17 .050(2) .057(2) .061(2) .0008(14) -.0100(14) .003(2) C18 .066(2) .052(2) .080(2) .010(2) -.002(2) -.002(2) C19 .076(2) .049(2) .066(2) -.011(2) .009(2) -.004(2) C20 .059(2) .064(2) .0545(15) -.019(2) -.004(2) .005(2) C21 .0437(14) .054(2) .0503(14) -.0024(13) .0004(13) .0109(13) 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 N C7 . 1.395(3) yes N C14 . 1.421(3) yes N C6 . 1.423(3) yes O C7 . 1.216(3) yes C1 C6 . 1.377(4) no C1 C2 . 1.381(4) no C1 H1 . .930 no C2 C3 . 1.376(5) no C2 H2 . .930 no C3 C4 . 1.383(5) no C3 H3 . .930 no C4 C5 . 1.383(4) no C4 H4 . .930 no C5 C6 . 1.381(4) no C5 H5 . .930 no C7 C8 . 1.473(4) yes C8 C13 . 1.374(4) no C8 C9 . 1.392(4) no C9 C10 . 1.387(5) no C9 H9 . .930 no C10 C11 . 1.373(4) no C10 H10 . .930 no C11 C12 . 1.380(4) no C11 H11 . .930 no C12 C13 . 1.388(4) no C12 H12 . .930 no C13 C14 . 1.467(4) yes C14 C15 . 1.333(4) yes C15 C16 . 1.474(4) yes C15 H15 . .930 no C16 C21 . 1.384(4) no C16 C17 . 1.385(4) no C17 C18 . 1.377(4) no C17 H17 . .930 no C18 C19 . 1.373(5) no C18 H18 . .930 no C19 C20 . 1.371(4) no C19 H19 . .930 no C20 C21 . 1.373(4) no C20 H20 . .930 no C21 H21 . .930 no