#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003205.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_2003205 _journal_name_full 'Acta Crystallographica C' _journal_volume 51 _journal_year 1995 _journal_page_first 265 _journal_page_last 267 _journal_coeditor_code KA1091 _publ_section_title ; 4,6-Dimethyl-2-(4-nitrobenzylidene)-3(2H)-benzofuranone ; loop_ _publ_author_name 'B. Satish Goud' 'Kaliyamoorthy Panneerselvam' 'David E. Zacharias' 'Gautam R. Desiraju' _chemical_formula_sum 'C17 H13 N O4' _chemical_formula_weight 295.28 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _symmetry_space_group_name_H-M 'P -1' _cell_length_a 8.1610(10) _cell_length_b 8.2220(10) _cell_length_c 23.113(2) _cell_angle_alpha 93.46(2) _cell_angle_beta 96.88(2) _cell_angle_gamma 113.43(2) _cell_volume 1402.8(3) _cell_formula_units_Z 4 _exptl_crystal_density_diffrn 1.398 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71070 _cell_measurement_reflns_used 20 _cell_measurement_theta_min 10 _cell_measurement_theta_max 20 _exptl_absorpt_coefficient_mu 0.101 _cell_measurement_temperature 293(2) _exptl_crystal_description needle _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.1 _exptl_crystal_colour yellow _refine_ls_shift/esd_max -0.477 _refine_diff_density_max 0.150 _refine_diff_density_min -0.249 _refine_ls_extinction_method none _refine_ls_extinction_coef ? loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag 'C' 'C' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001 'H' 'H' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000 'N' 'N' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.003 'O' 'O' 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006 loop_ _atom_site_label _atom_site_occupancy _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1A 1 -0.1246(2) 0.6071(3) -0.18484(8) 0.0428(4) C2A 1 -0.1726(3) 0.4342(3) -0.20835(8) 0.0490(5) C3A 1 -0.1143(3) 0.3257(3) -0.17585(9) 0.0478(4) C4A 1 -0.0081(2) 0.3902(3) -0.12047(8) 0.0422(4) C5A 1 0.0399(3) 0.5681(3) -0.09862(8) 0.0452(4) C6A 1 -0.0175(3) 0.6783(3) -0.13061(8) 0.0454(4) C7A 1 0.0484(3) 0.2678(3) -0.08903(8) 0.0442(4) C8A 1 0.1578(2) 0.3002(3) -0.03776(8) 0.0421(4) C9A 1 0.2212(3) 0.1710(3) -0.00981(8) 0.0438(4) C10A 1 0.3398(2) 0.2757(2) 0.04380(8) 0.0402(4) C11A 1 0.4428(3) 0.2374(3) 0.08990(8) 0.0440(4) C12A 1 0.5384(3) 0.3739(3) 0.13482(8) 0.0472(4) C13A 1 0.5374(3) 0.5434(3) 0.13519(8) 0.0460(4) C14A 1 0.4370(3) 0.5810(3) 0.08861(8) 0.0453(4) C15A 1 0.3412(2) 0.4444(3) 0.04496(7) 0.0399(4) C16A 1 0.4500(4) 0.0581(3) 0.09021(12) 0.0620(6) C17A 1 0.6420(4) 0.6862(4) 0.18535(11) 0.0637(6) N1A 1 -0.1931(2) 0.7212(3) -0.21728(7) 0.0516(4) O1A 1 -0.1571(3) 0.8723(2) -0.19518(7) 0.0676(4) O2A 1 -0.2876(3) 0.6565(3) -0.26524(7) 0.0783(5) O3A 1 0.2342(2) 0.4627(2) -0.00340(5) 0.0448(3) O4A 1 0.1822(2) 0.0182(2) -0.02998(7) 0.0615(4) H2A 1 -0.2405(32) 0.3951(32) -0.2473(10) 0.060(6) H3A 1 -0.1433(34) 0.2051(36) -0.1927(11) 0.067(7) H5A 1 0.1092(30) 0.6128(29) -0.0612(10) 0.050(6) H6A 1 0.0124(33) 0.7996(35) -0.1146(10) 0.064(7) H7A 1 0.0103(29) 0.1454(31) -0.1077(9) 0.051(6) H12A 1 0.6085(27) 0.3464(26) 0.1666(8) 0.041(5) H14A 1 0.4348(29) 0.6992(31) 0.0880(9) 0.051(6) H161A 1 0.5137(43) 0.0457(41) 0.1260(14) 0.096(10) H162A 1 0.3320(56) -0.0443(51) 0.0726(16) 0.119(12) H163A 1 0.4956(71) 0.0033(66) 0.0580(21) 0.176(19) H171A 1 0.6727(48) 0.7952(52) 0.1710(15) 0.112(12) H172A 1 0.5845(51) 0.6675(51) 0.2195(17) 0.125(13) H173A 1 0.7680(58) 0.6977(52) 0.1991(16) 0.129(13) C1B 1 0.6165(3) 0.9938(3) 0.31312(8) 0.0434(4) C2B 1 0.4717(3) 1.0309(3) 0.29125(8) 0.0473(4) C3B 1 0.3303(3) 0.9921(3) 0.32235(8) 0.0470(4) C4B 1 0.3318(3) 0.9181(2) 0.37540(8) 0.0433(4) C5B 1 0.4803(3) 0.8804(3) 0.39568(9) 0.0484(5) C6B 1 0.6217(3) 0.9174(3) 0.36470(9) 0.0478(5) C7B 1 0.1792(3) 0.8865(3) 0.40664(8) 0.0459(4) C8B 1 0.1483(3) 0.8220(3) 0.45776(8) 0.0441(4) C9B 1 -0.0191(3) 0.7845(3) 0.48448(8) 0.0444(4) C10B 1 0.0117(2) 0.7074(2) 0.53795(8) 0.0410(4) C11B 1 -0.0930(3) 0.6403(3) 0.58150(8) 0.0450(4) C12B 1 -0.0169(3) 0.5748(3) 0.62624(9) 0.0488(4) C13B 1 0.1535(3) 0.5705(3) 0.62777(8) 0.0485(5) C14B 1 0.2550(3) 0.6364(3) 0.58373(8) 0.0471(4) C15B 1 0.1801(3) 0.7036(2) 0.54015(8) 0.0424(4) C16B 1 -0.2793(3) 0.6343(4) 0.57922(12) 0.0597(6) C17B 1 0.2243(4) 0.4922(4) 0.67680(12) 0.0648(7) N1B 1 0.7724(2) 1.0423(2) 0.28230(7) 0.0521(4) O1B 1 0.8930(2) 0.9957(3) 0.29931(8) 0.0721(5) O2B 1 0.7767(3) 1.1294(3) 0.24088(8) 0.0727(5) O3B 1 0.2651(2) 0.7714(2) 0.49296(6) 0.0475(3) O4B 1 -0.1491(2) 0.8119(2) 0.46372(6) 0.0579(4) H2B 1 0.4790(32) 1.0937(32) 0.2555(10) 0.062(6) H3B 1 0.2287(29) 1.0171(28) 0.3072(9) 0.046(5) H5B 1 0.4836(34) 0.8301(35) 0.4325(11) 0.072(7) H6B 1 0.7180(34) 0.8934(33) 0.3765(10) 0.062(7) H7B 1 0.0862(29) 0.9151(28) 0.3885(9) 0.047(5) H12B 1 -0.0837(29) 0.5306(29) 0.6554(9) 0.047(6) H14B 1 0.3720(34) 0.6352(32) 0.5839(10) 0.061(7) H161B 1 -0.2947(45) 0.7234(49) 0.5575(14) 0.105(11) H162B 1 -0.3740(62) 0.5287(64) 0.5544(19) 0.147(15) H163B 1 -0.3255(46) 0.6112(46) 0.6126(15) 0.105(11) H171B 1 0.2029(71) 0.5079(70) 0.7142(22) 0.179(21) H172B 1 0.1768(55) 0.3731(59) 0.6687(17) 0.129(14) H173B 1 0.3444(54) 0.5303(48) 0.6798(15) 0.108(12) loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_12 _atom_site_aniso_U_13 _atom_site_aniso_U_22 _atom_site_aniso_U_23 _atom_site_aniso_U_33 C1A 0.0427(9) 0.0220(8) 0.0071(7) 0.0482(10) 0.0122(8) 0.0418(9) C2A 0.0524(11) 0.0230(9) -0.0025(8) 0.0536(12) 0.0032(8) 0.0394(9) C3A 0.0507(11) 0.0212(9) -0.0011(8) 0.0467(11) 0.0019(9) 0.0445(10) C4A 0.0389(9) 0.0174(8) 0.0031(7) 0.0458(10) 0.0076(8) 0.0415(9) C5A 0.0434(10) 0.0187(8) -0.0015(8) 0.0483(11) 0.0029(8) 0.0414(9) C6A 0.0473(10) 0.0190(9) 0.0041(8) 0.0445(10) 0.0059(8) 0.0437(9) C7A 0.0433(10) 0.0184(8) 0.0009(8) 0.0437(10) 0.0043(8) 0.0446(9) C8A 0.0426(9) 0.0189(8) 0.0040(7) 0.0414(10) 0.0054(8) 0.0432(9) C9A 0.0444(10) 0.0199(8) 0.0054(8) 0.0430(10) 0.0064(8) 0.0456(9) C10A 0.0405(9) 0.0186(8) 0.0093(7) 0.0425(10) 0.0094(8) 0.0407(9) C11A 0.0437(10) 0.0237(8) 0.0090(8) 0.0494(11) 0.0136(8) 0.0451(9) C12A 0.0459(10) 0.0257(9) 0.0037(8) 0.0595(12) 0.0112(9) 0.0400(9) C13A 0.0447(10) 0.0209(9) 0.0049(7) 0.0536(11) 0.0045(8) 0.0399(9) C14A 0.0486(10) 0.0203(9) 0.0046(8) 0.0427(10) 0.0054(8) 0.0456(10) C15A 0.0420(9) 0.0212(8) 0.0058(7) 0.0449(10) 0.0096(7) 0.0367(8) C16A 0.074(2) 0.0371(13) -0.0029(12) 0.0555(13) 0.0133(11) 0.0635(14) C17A 0.067(2) 0.0259(13) -0.0053(11) 0.069(2) -0.0041(11) 0.0474(12) N1A 0.0549(10) 0.0298(9) 0.0067(7) 0.0585(11) 0.0164(8) 0.0486(9) O1A 0.0897(12) 0.0455(9) 0.0086(9) 0.0605(10) 0.0157(8) 0.0669(10) O2A 0.0967(13) 0.0464(11) -0.0180(9) 0.0805(12) 0.0130(9) 0.0600(9) O3A 0.0504(7) 0.0238(6) -0.0022(5) 0.0441(7) 0.0065(6) 0.0420(6) O4A 0.0727(10) 0.0280(8) -0.0073(8) 0.0460(8) -0.0016(7) 0.0633(9) C1B 0.0485(10) 0.0182(8) 0.0003(7) 0.0395(9) -0.0010(7) 0.0399(9) C2B 0.0553(11) 0.0234(9) -0.0013(8) 0.0477(11) 0.0069(8) 0.0390(9) C3B 0.0488(11) 0.0251(9) -0.0015(8) 0.0505(11) 0.0082(8) 0.0441(9) C4B 0.0496(10) 0.0185(8) -0.0018(7) 0.0364(9) 0.0030(7) 0.0422(9) C5B 0.0553(11) 0.0273(9) 0.0002(8) 0.0493(11) 0.0100(8) 0.0448(10) C6B 0.0517(11) 0.0276(9) -0.0018(8) 0.0482(11) 0.0064(8) 0.0480(10) C7B 0.0482(10) 0.0216(9) -0.0004(8) 0.0428(10) 0.0049(8) 0.0474(10) C8B 0.0473(10) 0.0206(8) -0.0036(7) 0.0415(10) 0.0005(8) 0.0424(9) C9B 0.0489(10) 0.0226(8) -0.0024(8) 0.0416(10) 0.0013(8) 0.0436(9) C10B 0.0453(10) 0.0182(8) -0.0033(7) 0.0347(9) -0.0001(7) 0.0415(9) C11B 0.0493(10) 0.0201(8) 0.0023(8) 0.0391(9) -0.0003(8) 0.0465(10) C12B 0.0577(12) 0.0212(9) 0.0049(9) 0.0436(10) 0.0049(8) 0.0446(10) C13B 0.0551(11) 0.0186(9) -0.0065(8) 0.0402(10) 0.0024(8) 0.0452(10) C14B 0.0465(11) 0.0225(9) -0.0047(8) 0.0468(11) 0.0014(8) 0.0475(10) C15B 0.0451(10) 0.0177(8) -0.0013(7) 0.0388(9) -0.0010(7) 0.0410(9) C16B 0.0555(13) 0.0315(12) 0.0132(11) 0.065(2) 0.0149(13) 0.0667(14) C17B 0.071(2) 0.0300(13) -0.0095(12) 0.063(2) 0.0145(12) 0.0587(14) N1B 0.0561(10) 0.0220(8) 0.0060(7) 0.0512(10) 0.0018(8) 0.0481(9) O1B 0.0596(10) 0.0432(10) 0.0132(8) 0.0944(13) 0.0171(10) 0.0754(11) O2B 0.0803(12) 0.0385(10) 0.0274(9) 0.0821(12) 0.0287(9) 0.0678(10) O3B 0.0462(7) 0.0250(6) 0.0028(5) 0.0550(8) 0.0086(6) 0.0447(7) O4B 0.0577(9) 0.0380(8) 0.0007(7) 0.0690(10) 0.0154(7) 0.0574(8) _cod_database_code 2003205