#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2006245.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_2006245 _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) ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _[local]_cod_cif_authors_sg_H-M 'P 21/c' loop_ _publ_author_name 'Xiaodong Sun' 'Yongchao Liang' 'Meigong Fan' 'Edward T. Knobbe' 'Elizabeth M. Holt' _chemical_formula_moiety 'C20 H16 N2 O S' _chemical_formula_sum 'C20 H16 N2 O S' _chemical_formula_weight 332.4 _symmetry_cell_setting monoclinic loop_ _symmetry_equiv_pos_as_xyz 'x,y,z' '-x,-y,-z' '-x, 1/2+y, 1/2-z' 'x, 1/2-y, 1/2+z' _cell_length_a 10.237(3) _cell_length_b 13.364(7) _cell_length_c 12.296(7) _cell_angle_alpha 90.0 _cell_angle_beta 102.16(3) _cell_angle_gamma 90.0 _cell_volume 1646.6(14) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.341 _diffrn_ambient_temperature 298 _refine_ls_R_factor_obs .0462 _refine_ls_wR_factor_obs .0541 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) .97300(10) .06770(10) .11320(10) .0450(10) Uani d . C(2) .8491(3) .1436(2) .0361(2) .0400(10) Uani d . C(3) .7618(3) .1201(3) -.0609(2) .0490(10) Uani d . H(3A) .7628 .0551 -.0940 .080 Uiso calc R C(4) .6716(3) .1912(3) -.1103(3) .0660(10) Uani d . H(4A) .6104 .1759 -.1787 .080 Uiso calc R C(5) .6708(4) .2838(3) -.0629(3) .069(2) Uani d . H(5A) .6057 .3320 -.0975 .080 Uiso calc R C(6) .7574(3) .3074(3) .0346(3) .0590(10) Uani d . H(6A) .7574 .3729 .0666 .080 Uiso calc R C(7) .8474(3) .2366(2) .0848(3) .0430(10) Uani d . N(8) .9404(2) .2457(2) .1844(2) .0480(10) Uani d . C(9) 1.0461(3) .1767(2) .1933(2) .0410(10) Uani d . C(10) 1.1081(3) .1416(2) .3091(2) .0460(10) Uani d . N(11) 1.2263(3) .1064(2) .3319(2) .0470(10) Uani d . C(12) 1.3007(3) .1087(2) .2486(2) .0410(10) Uani d . C(13) 1.4198(3) .0536(2) .2621(2) .0420(10) Uani d . C(14) 1.4650(3) -.0090(2) .3534(3) .0530(10) Uani d . H(14A) 1.4144 -.0160 .4104 .080 Uiso calc R C(15) 1.5809(4) -.0601(3) .3628(3) .0680(10) Uani d . H(15A) 1.6108 -.1014 .4271 .080 Uiso calc R C(16) 1.6580(4) -.0519(3) .2843(4) .077(2) Uani d . H(16A) 1.7409 -.0877 .2930 .080 Uiso calc R C(17) 1.6171(3) .0076(3) .1952(3) .0680(10) Uani d . H(17A) 1.6680 .0111 .1380 .080 Uiso calc R C(18) 1.4983(3) .0623(2) .1808(3) .0500(10) Uani d . C(19) 1.4548(3) .1251(3) .0895(3) .0580(10) Uani d . H(19A) 1.5068 .1311 .0333 .080 Uiso calc R C(20) 1.3380(3) .1764(3) .0759(3) .0540(10) Uani d . H(20A) 1.3106 .2191 .0125 .080 Uiso calc R C(21) 1.2622(3) .1675(2) .1564(2) .0410(10) Uani d . O(22) 1.1464(2) .2206(2) .1430(2) .0470(10) Uani d . C(23) .9718(4) .3443(2) .2314(3) .0650(10) Uani d . H(23A) 1.0375 .3368 .2992 .080 Uiso calc R H(23D) 1.0072 .3857 .1807 .080 Uiso calc R H(23B) .8930 .3749 .2472 .080 Uiso calc R C(24) 1.0246(3) .1390(3) .3938(3) .0700(10) Uani d . H(24D) 1.0720 .1152 .4648 .080 Uiso calc R H(24A) .9933 .2058 .4016 .080 Uiso calc R H(24B) .9499 .0960 .3663 .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) .0540(10) .0320(10) .0450(10) .0040(10) .0030(10) -.0050(10) C(2) .043(2) .0350(10) .042(2) .0040(10) .0110(10) .0040(10) C(3) .050(2) .053(2) .044(2) -.001(2) .008(2) -.002(2) C(4) .054(2) .084(3) .057(2) .004(2) .002(2) .010(2) C(5) .057(2) .070(3) .077(3) .019(2) .007(2) .024(2) C(6) .055(2) .044(2) .081(2) .012(2) .023(2) .006(2) C(7) .044(2) .039(2) .048(2) .0040(10) .0160(10) -.0010(10) N(8) .050(2) .0390(10) .055(2) .0040(10) .0130(10) -.0140(10) C(9) .042(2) .041(2) .041(2) .0000(10) .0110(10) -.0090(10) C(10) .046(2) .056(2) .037(2) -.003(2) .0090(10) -.0100(10) N(11) .048(2) .058(2) .0370(10) -.0050(10) .0110(10) -.0040(10) C(12) .042(2) .043(2) .038(2) -.007(2) .0070(10) -.0050(10) C(13) .038(2) .039(2) .048(2) -.0060(10) .0060(10) -.0080(10) C(14) .051(2) .050(2) .053(2) -.004(2) .001(2) .002(2) C(15) .065(2) .059(2) .072(2) .006(2) -.003(2) .004(2) C(16) .055(2) .075(3) .101(3) .019(2) .011(2) -.002(3) C(17) .052(2) .077(3) .080(3) .008(2) .025(2) -.006(2) C(18) .040(2) .052(2) .057(2) -.006(2) .0120(10) -.007(2) C(19) .057(2) .062(2) .063(2) -.001(2) .032(2) .005(2) C(20) .060(2) .055(2) .052(2) -.005(2) .023(2) .008(2) C(21) .040(2) .037(2) .049(2) -.0040(10) .0130(10) -.0040(10) O(22) .0490(10) .0420(10) .0520(10) .0030(10) .0140(10) .0020(10) C(23) .069(2) .045(2) .084(2) .002(2) .023(2) -.025(2) C(24) .065(2) .106(3) .044(2) .005(2) .020(2) -.005(2) 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) . . 1.740(3) yes S(1) C(9) . . 1.829(3) yes C(2) C(3) . . 1.368(4) yes C(2) C(7) . . 1.381(4) yes C(3) C(4) . . 1.374(5) yes C(4) C(5) . . 1.369(6) yes C(5) C(6) . . 1.369(5) yes C(6) C(7) . . 1.373(4) yes C(7) N(8) . . 1.388(4) yes N(8) C(9) . . 1.409(4) yes N(8) C(23) . . 1.447(4) yes C(9) C(10) . . 1.507(4) yes C(9) O(22) . . 1.430(4) yes C(10) N(11) . . 1.273(4) yes C(10) C(24) . . 1.480(5) yes N(11) C(12) . . 1.400(4) yes C(12) C(13) . . 1.404(4) yes C(12) C(21) . . 1.366(4) yes C(13) C(14) . . 1.398(4) yes C(13) C(18) . . 1.413(5) yes C(14) C(15) . . 1.352(5) yes C(15) C(16) . . 1.375(7) yes C(16) C(17) . . 1.347(6) yes C(17) C(18) . . 1.398(5) yes C(18) C(19) . . 1.398(5) yes C(19) C(20) . . 1.358(5) yes C(20) C(21) . . 1.385(5) yes C(21) O(22) . . 1.362(4) yes _cod_database_code 2006245