#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2202119.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_2202119 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2003 _journal_volume 59 _journal_page_first o474 _journal_page_last o475 _publ_section_title ; Di-tert-butyl 7,14-dihydro-7,14-dioxoquino[2,3-b]acridine-5,12-dicarboxylate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Mizuguchi, Jin' _chemical_formula_moiety 'C30 H28 N2 O6' _chemical_formula_sum 'C30 H28 N2 O6' _chemical_formula_iupac 'C30 H28 N2 O6' _chemical_formula_weight 512.56 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _cell_length_a 14.020(2) _cell_length_b 6.5225(8) _cell_length_c 14.153(2) _cell_angle_alpha 90 _cell_angle_beta 106.704(9) _cell_angle_gamma 90 _cell_volume 1239.6(3) _cell_formula_units_Z 2 _cell_measurement_temperature 93.2 _exptl_crystal_density_diffrn 1.373 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 O1 0.47290(10) 0.2002(3) 0.73250(10) 0.0310(5) Uani d . 1.00 . . O O2 0.69300(10) 0.5357(3) 0.42930(10) 0.0311(5) Uani d . 1.00 . . O O3 0.74690(10) 0.2143(2) 0.48090(10) 0.0248(5) Uani d . 1.00 . . O N1 0.62290(10) 0.3498(3) 0.53240(10) 0.0226(6) Uani d . 1.00 . . N C1 0.5124(2) 0.2518(4) 0.6691(2) 0.0248(7) Uani d . 1.00 . . C C2 0.5692(2) 0.4438(4) 0.6753(2) 0.0232(7) Uani d . 1.00 . . C C3 0.5717(2) 0.5818(4) 0.7523(2) 0.0272(8) Uani d . 1.00 . . C C4 0.6264(2) 0.7592(4) 0.7642(2) 0.0281(7) Uani d . 1.00 . . C C5 0.6807(2) 0.8019(4) 0.6975(2) 0.0272(7) Uani d . 1.00 . . C C6 0.6798(2) 0.6708(4) 0.6210(2) 0.0258(7) Uani d . 1.00 . . C C7 0.6224(2) 0.4897(4) 0.6082(2) 0.0240(7) Uani d . 1.00 . . C C8 0.5619(2) 0.1732(4) 0.5160(2) 0.0228(7) Uani d . 1.00 . . C C9 0.5527(2) 0.0484(4) 0.4339(2) 0.0246(7) Uani d . 1.00 . . C C10 0.5076(2) 0.1237(4) 0.5820(2) 0.0211(7) Uani d . 1.00 . . C C11 0.6905(2) 0.3809(4) 0.4740(2) 0.0266(8) Uani d . 1.00 . . C C12 0.8130(2) 0.1908(4) 0.4146(2) 0.0276(7) Uani d . 1.00 . . C C13 0.8959(2) 0.3490(4) 0.4427(2) 0.0362(8) Uani d . 1.00 . . C C14 0.7512(2) 0.2046(4) 0.3082(2) 0.0314(7) Uani d . 1.00 . . C C15 0.8531(2) -0.0251(4) 0.4405(2) 0.0333(8) Uani d . 1.00 . . C H1 0.5347 0.5495 0.7988 0.0352 Uiso calc . 1.00 . . H H2 0.6274 0.8518 0.8172 0.0383 Uiso calc . 1.00 . . H H3 0.7214 0.9279 0.7051 0.0381 Uiso calc . 1.00 . . H H4 0.7186 0.7042 0.5754 0.0367 Uiso calc . 1.00 . . H H5 0.5909 0.0809 0.3877 0.0325 Uiso calc . 1.00 . . H H6 0.9329 0.3359 0.5094 0.0459 Uiso calc . 1.00 . . H H7 0.8658 0.4860 0.4339 0.0459 Uiso calc . 1.00 . . H H8 0.9378 0.3399 0.4013 0.0459 Uiso calc . 1.00 . . H H9 0.7179 0.3357 0.2947 0.0413 Uiso calc . 1.00 . . H H10 0.7913 0.1902 0.2639 0.0413 Uiso calc . 1.00 . . H H11 0.7006 0.1005 0.2919 0.0413 Uiso calc . 1.00 . . H H12 0.8964 -0.0631 0.4020 0.0411 Uiso calc . 1.00 . . H H13 0.7992 -0.1225 0.4270 0.0411 Uiso calc . 1.00 . . H H14 0.8890 -0.0347 0.5085 0.0411 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 O1 0.0360(10) 0.0350(10) 0.0247(9) -0.0042(9) 0.0127(8) -0.0023(9) O2 0.0340(10) 0.0290(10) 0.0327(10) -0.0014(9) 0.0135(8) 0.0048(9) O3 0.0224(9) 0.0290(10) 0.0231(9) 0.0021(9) 0.0073(7) 0.0001(8) N1 0.0210(10) 0.0260(10) 0.0210(10) -0.0010(10) 0.0079(9) -0.0022(9) C1 0.0210(10) 0.028(2) 0.0220(10) 0.0060(10) 0.0010(10) 0.0020(10) C2 0.0210(10) 0.026(2) 0.0200(10) -0.0010(10) 0.0030(10) 0.0000(10) C3 0.0250(10) 0.032(2) 0.0220(10) 0.0030(10) 0.0040(10) 0.0020(10) C4 0.0280(10) 0.031(2) 0.0220(10) 0.0000(10) 0.0020(10) -0.0050(10) C5 0.0230(10) 0.028(2) 0.0250(10) 0.0010(10) -0.0020(10) 0.0000(10) C6 0.0210(10) 0.030(2) 0.0230(10) 0.0020(10) 0.0020(10) 0.0020(10) C7 0.0230(10) 0.026(2) 0.0200(10) 0.0030(10) 0.0010(10) -0.0010(10) C8 0.0180(10) 0.0240(10) 0.0240(10) 0.0030(10) 0.0020(10) 0.0020(10) C9 0.0190(10) 0.032(2) 0.0220(10) 0.0020(10) 0.0040(10) 0.0030(10) C10 0.0200(10) 0.0250(10) 0.0180(10) 0.0030(10) 0.0040(10) 0.0000(10) C11 0.0240(10) 0.033(2) 0.0200(10) -0.0050(10) 0.0020(10) -0.0050(10) C12 0.0250(10) 0.034(2) 0.0260(10) -0.0040(10) 0.0100(10) -0.0030(10) C13 0.029(2) 0.043(2) 0.039(2) -0.0060(10) 0.0130(10) -0.0070(10) C14 0.0340(10) 0.034(2) 0.0270(10) -0.0010(10) 0.0110(10) -0.0010(10) C15 0.032(2) 0.033(2) 0.035(2) 0.0040(10) 0.0100(10) 0.0000(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 O1 C1 . . 1.229(3) yes O2 C11 . . 1.198(3) yes O3 C11 . . 1.331(3) yes O3 C12 . . 1.504(3) yes N1 C7 . . 1.410(3) yes N1 C8 . . 1.413(3) yes N1 C11 . . 1.439(3) yes C1 C2 . . 1.474(3) yes C1 C10 . . 1.474(3) yes C2 C3 . . 1.406(3) yes C2 C7 . . 1.398(3) yes C3 C4 . . 1.371(3) yes C3 H1 . . 0.972 no C4 C5 . . 1.401(3) yes C4 H2 . . 0.960 no C5 C6 . . 1.377(3) yes C5 H3 . . 0.989 no C6 C7 . . 1.411(3) yes C6 H4 . . 0.981 no C8 C9 . . 1.393(3) yes C8 C10 . . 1.403(3) yes C9 C10 . 3_656 1.384(3) yes C9 H5 . . 0.980 no C12 C13 . . 1.520(3) ? C12 C14 . . 1.509(3) ? C12 C15 . . 1.522(3) ? C13 H6 . . 0.940 no C13 H7 . . 0.981 no C13 H8 . . 0.944 no C14 H9 . . 0.966 no C14 H10 . . 0.960 no C14 H11 . . 0.961 no C15 H12 . . 0.958 no C15 H13 . . 0.963 no C15 H14 . . 0.951 no _cod_database_code 2202119