#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011517.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_2011517 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first 1391 _journal_page_last 1393 _publ_section_title ; Racemic and chiral crystals of 1-[N-(chloroacetyl)carbamoylamino]-2,3-dihydro-1H-inden-2-yl chloroacetate ; _space_group_IT_number 4 _symmetry_space_group_name_Hall 'P 2yb' _symmetry_space_group_name_H-M 'P 1 21 1' _[local]_cod_cif_authors_sg_H-M 'P 21' loop_ _publ_author_name 'Eishima, Makoto' 'Ohba, Shigeru' 'Suzuki, Masumi' 'Nagasawa, Chiaki' 'Sugai, Takeshi' _chemical_formula_moiety 'C14 H14 Cl2 N2 O4' _chemical_formula_sum 'C14 H14 Cl2 N2 O4' _chemical_formula_weight 345.18 _chemical_melting_point 392 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _cell_length_a 11.409(2) _cell_length_b 4.595(2) _cell_length_c 15.6670(10) _cell_angle_alpha 90 _cell_angle_beta 105.079(9) _cell_angle_gamma 90 _cell_volume 793.1(3) _cell_formula_units_Z 2 _cell_measurement_temperature 298.0(10) _exptl_crystal_density_diffrn 1.445 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_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Cl1 .87870(10) -.2517(5) -.02630(10) .0793(7) Uani d . 1.00 . . Cl Cl2 1.2476(2) .8432(8) .25360(10) .1290(10) Uani d . 1.00 . . Cl O3 .5315(4) .6010(10) .0979(2) .079(2) Uani d . 1.00 . . O O4 .8493(4) .1420(10) .1132(3) .067(2) Uani d . 1.00 . . O O5 .9233(4) .7010(10) .2743(2) .0660(10) Uani d . 1.00 . . O O6 1.0494(4) 1.0670(10) .3267(4) .086(2) Uani d . 1.00 . . O N7 .7191(4) .5070(10) .1864(3) .051(2) Uani d . 1.00 . . N N8 .6554(4) .294(2) .0483(3) .055(2) Uani d . 1.00 . . N C9 .8306(5) .821(2) .3107(4) .059(2) Uani d . 1.00 . . C C10 .8519(6) .733(3) .4082(4) .095(3) Uani d . 1.00 . . C C11 .7438(6) .546(2) .4114(4) .064(2) Uani d . 1.00 . . C C12 .7188(7) .411(2) .4832(4) .086(3) Uani d . 1.00 . . C C13 .6164(8) .244(3) .4725(5) .099(3) Uani d . 1.00 . . C C14 .5370(6) .225(3) .3902(6) .103(3) Uani d . 1.00 . . C C15 .5595(7) .362(2) .3181(4) .080(3) Uani d . 1.00 . . C C16 .6638(6) .522(2) .3286(4) .060(2) Uani d . 1.00 . . C C17 .7075(5) .688(2) .2590(4) .054(2) Uani d . 1.00 . . C C18 .6303(6) .476(2) .1124(4) .052(2) Uani d . 1.00 . . C C19 .7592(6) .139(2) .0516(4) .053(2) Uani d . 1.00 . . C C20 .7527(6) -.030(2) -.0331(4) .068(2) Uani d . 1.00 . . C C21 1.0263(6) .853(2) .2851(5) .063(2) Uani d . 1.00 . . C C22 1.1012(6) .711(3) .2308(5) .101(3) Uani d . 1.00 . . C H7 .789(5) .36(2) .182(4) .0786(3) Uiso d . 1.00 . . H H8 .594(5) .28(2) .007(4) .0791(3) Uiso d . 1.00 . . H H9 .8287 1.0404 .3053 .0709 Uiso calc . 1.00 . . H H10A .8558 .9148 .4443 .1125 Uiso calc . 1.00 . . H H10B .9250 .6392 .4274 .1125 Uiso calc . 1.00 . . H H12 .7727 .4470 .5403 .1036 Uiso calc . 1.00 . . H H13 .6003 .1588 .5214 .1167 Uiso calc . 1.00 . . H H14 .4645 .1300 .3831 .1216 Uiso calc . 1.00 . . H H15 .5035 .3593 .2615 .0961 Uiso calc . 1.00 . . H H17 .6524 .8565 .2368 .0661 Uiso calc . 1.00 . . H H20A .6821 -.1339 -.0453 .0816 Uiso calc . 1.00 . . H H20B .7470 .1198 -.0798 .0816 Uiso calc . 1.00 . . H H22A 1.0628 .7583 .1699 .1218 Uiso calc . 1.00 . . H H22B 1.1042 .5222 .2422 .1218 Uiso calc . 1.00 . . 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 Cl1 .0660(10) .089(2) .0840(10) -.0020(10) .0206(9) -.0150(10) Cl2 .0620(10) .229(4) .0940(10) -.029(2) .0181(10) -.025(2) O3 .045(2) .136(6) .046(2) .020(3) -.003(2) .002(3) O4 .050(2) .098(5) .046(2) .008(3) -.003(2) -.005(3) O5 .047(2) .080(4) .061(3) -.001(3) .000(2) -.013(3) O6 .074(3) .086(5) .094(4) -.026(3) .013(3) -.033(4) N7 .043(3) .068(4) .034(3) .003(3) -.004(2) -.013(3) N8 .033(3) .091(6) .034(3) .000(4) -.002(2) -.004(4) C9 .051(4) .069(7) .051(4) .003(4) .001(3) .001(4) C10 .072(4) .155(9) .049(4) -.029(7) .001(3) .002(6) C11 .061(4) .084(6) .041(4) .011(5) .006(3) .003(4) C12 .086(5) .133(9) .040(4) -.002(6) .015(4) .001(5) C13 .107(6) .126(8) .072(5) -.017(8) .040(5) -.009(7) C14 .082(5) .151(10) .086(6) -.033(8) .041(5) -.032(8) C15 .073(5) .110(8) .062(5) -.013(6) .025(4) -.028(5) C16 .051(4) .074(6) .054(4) .007(4) .014(3) -.014(4) C17 .047(3) .062(6) .045(4) .008(4) .000(3) -.003(4) C18 .049(4) .070(6) .033(3) -.008(4) .004(3) .005(4) C19 .046(4) .072(6) .041(4) -.017(4) .008(3) -.002(4) C20 .066(4) .087(7) .048(4) -.003(5) .007(3) .002(5) C21 .053(4) .070(7) .056(4) -.013(5) -.003(4) -.006(5) C22 .061(4) .150(10) .094(5) -.026(7) .024(4) -.048(7) 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 Cl1 C20 . . 1.741(8) yes Cl2 C22 . . 1.726(8) yes O3 C18 . . 1.231(8) no O4 C19 . . 1.214(6) no O5 C9 . . 1.435(8) no O5 C21 . . 1.339(9) no O6 C21 . . 1.170(10) no N7 C17 . . 1.441(9) no N7 C18 . . 1.333(7) no N7 H7 . . 1.05(7) no N8 C18 . . 1.394(10) no N8 C19 . . 1.371(9) no N8 H8 . . .82(5) no C9 C10 . . 1.537(9) no C9 C17 . . 1.552(8) no C9 H9 . . 1.013 no C10 C11 . . 1.510(10) no C10 H10A . . 1.005 no C10 H10B . . .917 no C11 C12 . . 1.380(10) no C11 C16 . . 1.383(8) no C12 C13 . . 1.370(10) no C12 H12 . . .959 no C13 C14 . . 1.370(10) no C13 H13 . . .920 no C14 C15 . . 1.370(10) no C14 H14 . . .917 no C15 C16 . . 1.370(10) no C15 H15 . . .949 no C16 C17 . . 1.520(10) no C17 H17 . . 1.002 no C19 C20 . . 1.522(10) no C20 H20A . . .912 no C20 H20B . . .996 no C21 C22 . . 1.500(10) no C22 H22A . . .966 no C22 H22B . . .883 no _cod_database_code 2011517