#------------------------------------------------------------------------------ #$Date: 2009-06-23 00:46:44 +0100 (Tue, 23 Jun 2009) $ #$Revision: 769 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006244.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_2006244 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1997 _journal_volume 53 _journal_page_first 820 _journal_page_last 823 _publ_section_title ; 1-Methylbenzothiazolinospiro-2,3'-(2-methyl[3H]phenanthr[9,10-b][1,4]oxazine) and 1-Methylbenzothiazolinospiro-2,3'-(2'-methyl[3H]naphth[2,1-b][1,4]oxazine) ; loop_ _publ_author_name 'Xiaodong Sun' 'Yongchao Liang' 'Meigong Fan' 'Edward T. Knobbe' 'Elizabeth M. Holt' _chemical_formula_moiety 'C24 H18 N2 O S' _chemical_formula_sum 'C24 H18 N2 O S' _chemical_formula_weight 382.5 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z 1/2+x,1/2-y,1/2+z 1/2-x,1/2+y,1/2-z _cell_length_a 6.286(3) _cell_length_b 12.033(5) _cell_length_c 24.523(14) _cell_angle_alpha 90.0 _cell_angle_beta 95.31(4) _cell_angle_gamma 90.0 _cell_volume 1846.9(16) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.375 _diffrn_ambient_temperature 298 _refine_ls_R_factor_obs .0545 _refine_ls_wR_factor_obs .0570 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_calc_attached_atom S(1) .2752(2) .27570(10) .11090(10) .0510(10) Uani d . C(2) .1293(9) .3979(4) .0992(2) .044(2) Uani d . C(3) .1718(10) .5005(5) .1225(3) .059(2) Uani d . H(3A) .2957 .5119 .1478 .080 Uiso calc R C(4) .0344(12) .5856(5) .1072(3) .073(3) Uani d . H(4A) .0599 .6580 .1230 .080 Uiso calc R C(5) -.1386(13) .5687(5) .0711(3) .075(3) Uani d . H(5A) -.2331 .6298 .0617 .080 Uiso calc R C(6) -.1823(11) .4664(5) .0479(3) .066(3) Uani d . H(6A) -.3061 .4546 .0226 .080 Uiso calc R C(7) -.0428(9) .3802(4) .0619(2) .045(2) Uani d . N(8) -.0541(7) .2743(3) .0397(2) .046(2) Uani d . C(9) .0630(8) .1956(4) .0721(2) .037(2) Uani d . C(10) .1717(8) .1067(4) .0419(2) .040(2) Uani d . N(11) .2291(7) .0166(3) .0660(2) .039(2) Uani d . C(12) .1620(8) -.0028(4) .1180(2) .038(2) Uani d . C(13) .2515(8) -.0947(4) .1491(2) .039(2) Uani d . C(14) .1634(8) -.1249(4) .1969(2) .042(2) Uani d . C(15) -.0190(8) -.0650(4) .2141(2) .041(2) Uani d . C(16) -.1193(10) -.0941(5) .2596(3) .056(2) Uani d . H(16A) -.0636 -.1553 .2817 .080 Uiso calc R C(17) -.2943(11) -.0392(6) .2738(3) .066(3) Uani d . H(17A) -.3581 -.0598 .3065 .080 Uiso calc R C(18) -.3779(10) .0478(5) .2421(3) .064(3) Uani d . H(18A) -.5055 .0846 .2512 .080 Uiso calc R C(19) -.2812(9) .0794(4) .1976(3) .050(2) Uani d . H(19A) -.3371 .1413 .1761 .080 Uiso calc R C(20) -.1020(8) .0249(4) .1824(2) .038(2) Uani d . C(21) .0030(8) .0555(4) .1361(2) .036(2) Uani d . O(22) -.0765(5) .1457(3) .1074(2) .0450(10) Uani d . C(23) -.2478(9) .2387(5) .0085(3) .061(2) Uani d . H(23A) -.3119 .3003 -.0117 .080 Uiso calc R H(23B) -.2155 .1809 -.0164 .080 Uiso calc R H(23C) -.3453 .2109 .0332 .080 Uiso calc R C(24) .2247(9) .1267(4) -.0151(2) .053(2) Uani d . H(24A) .2936 .0622 -.0284 .080 Uiso calc R H(24B) .0961 .1416 -.0382 .080 Uiso calc R H(24C) .3189 .1894 -.0156 .080 Uiso calc R C(25) .4251(9) -.1538(4) .1330(3) .050(2) Uani d . H(25A) .4854 -.1321 .1000 .080 Uiso calc R C(26) .5107(9) -.2407(5) .1624(3) .058(2) Uani d . H(26A) .6306 -.2806 .1507 .080 Uiso calc R C(27) .4237(10) -.2703(5) .2095(3) .061(2) Uani d . H(27A) .4824 -.3322 .2306 .080 Uiso calc R C(28) .2551(9) -.2145(5) .2270(2) .053(2) Uani d . H(28A) .1981 -.2357 .2604 .080 Uiso calc R 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 S(1) .0490(10) .0360(10) .0660(10) -.0090(10) -.0110(10) -.0010(10) C(2) .051(3) .031(3) .053(4) -.005(3) .015(3) -.005(3) C(3) .069(4) .038(3) .070(5) -.012(3) .011(4) -.011(3) C(4) .103(6) .028(3) .090(6) -.005(3) .025(5) .001(4) C(5) .106(6) .038(4) .081(6) .008(4) .012(5) .025(4) C(6) .073(5) .042(3) .082(5) .006(3) .002(4) .013(3) C(7) .054(3) .034(3) .047(4) -.001(3) .006(3) .000(3) N(8) .053(3) .031(2) .051(3) -.003(2) -.009(2) -.002(2) C(9) .038(3) .030(3) .042(3) .002(2) -.003(2) .000(2) C(10) .042(3) .035(3) .042(3) -.001(3) -.002(2) -.007(2) N(11) .046(3) .032(2) .038(3) -.005(2) -.001(2) -.003(2) C(12) .041(3) .028(3) .044(4) -.004(2) .005(3) -.003(2) C(13) .042(3) .029(3) .046(4) -.002(2) .001(3) -.002(2) C(14) .042(3) .029(3) .053(4) -.001(3) -.004(3) -.008(2) C(15) .042(3) .034(3) .048(4) -.005(3) .002(3) -.010(2) C(16) .062(4) .046(3) .062(5) .002(3) .010(4) -.005(3) C(17) .073(5) .068(4) .063(5) -.003(4) .030(4) -.020(4) C(18) .055(4) .058(4) .082(6) -.009(4) .027(4) -.002(3) C(19) .043(3) .039(3) .070(4) -.011(3) .011(3) -.003(3) C(20) .033(3) .034(3) .048(4) -.009(3) .005(3) -.007(2) C(21) .039(3) .029(3) .039(3) -.003(2) .000(3) -.001(2) O(22) .043(2) .034(2) .060(3) .005(2) .006(2) .006(2) C(23) .064(4) .051(4) .065(4) -.012(3) -.014(3) -.003(3) C(24) .056(4) .039(3) .062(4) .003(3) .002(3) -.005(3) C(25) .050(4) .043(3) .057(4) -.004(3) .004(3) .001(3) C(26) .051(4) .054(4) .067(4) .000(3) -.002(3) .016(3) C(27) .065(4) .048(3) .069(5) .011(4) -.005(3) .014(3) C(28) .063(4) .047(3) .048(4) .007(3) .002(3) -.004(3) 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 S(1) C(2) . . 1.743(5) yes S(1) C(9) . . 1.838(5) yes C(2) C(3) . . 1.376(8) yes C(2) C(7) . . 1.367(8) yes C(3) C(4) . . 1.369(9) yes C(4) C(5) . . 1.354(11) yes C(5) C(6) . . 1.372(9) yes C(6) C(7) . . 1.380(8) yes C(7) N(8) . . 1.385(7) yes N(8) C(9) . . 1.402(6) yes N(8) C(23) . . 1.441(7) yes C(9) C(10) . . 1.501(7) yes C(9) O(22) . . 1.422(6) yes C(10) N(11) . . 1.272(7) yes C(10) C(24) . . 1.487(8) yes N(11) C(12) . . 1.399(7) yes C(12) C(13) . . 1.429(7) yes C(12) C(21) . . 1.331(7) yes C(13) C(14) . . 1.388(8) yes C(13) C(25) . . 1.391(8) yes C(14) C(15) . . 1.450(8) yes C(14) C(28) . . 1.400(8) yes C(15) C(16) . . 1.377(9) yes C(15) C(20) . . 1.405(7) yes C(16) C(17) . . 1.356(9) yes C(17) C(18) . . 1.380(9) yes C(18) C(19) . . 1.350(10) yes C(19) C(20) . . 1.384(8) yes C(20) C(21) . . 1.413(8) yes C(21) O(22) . . 1.363(6) yes C(25) C(26) . . 1.353(8) yes C(26) C(27) . . 1.370(9) yes C(27) C(28) . . 1.356(9) yes