#------------------------------------------------------------------------------ #$Date: 2009-11-18 14:56:34 +0000 (Wed, 18 Nov 2009) $ #$Revision: 858 $ #$URL: svn://www.crystallography.net/cod/cif/2/2004914.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_2004914 _journal_name_full 'Acta Crystallographica C' _journal_volume 52 _journal_year 1996 _journal_page_first 1277 _journal_page_last 1280 _publ_section_title ; Pyrrolo-Annellated Carbazoles as Potential Antitumour-Active Compounds: Dimethyl 4-Methoxy-9-methyl-9H-carbazole-1,2-dicarboxylate and 5-Hydroxy-2-phenyl-10-methyl-1,2,3,10-tetrahydropyrrolo[3,4-a]carbazole-1,3- dione ; _chemical_formula_iupac 'C18 H17 N1 O5' _chemical_formula_sum 'C18 H17 N O5' _[local]_cod_chemical_formula_sum_orig 'C18 H17 N1 O5' _chemical_formula_weight 327.34 _symmetry_cell_setting 'monoclinic' _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_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 6.8415(3) _cell_length_b 24.411(3) _cell_length_c 19.3770(10) _cell_angle_alpha 90.00 _cell_angle_beta 95.888(6) _cell_angle_gamma 90.00 _cell_volume 3219.1(3) _cell_formula_units_Z 8 _exptl_crystal_density_diffrn 1.351 _cell_measurement_temperature 298(2) 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 C1 1 .4334(5) .68700(10) .8113(2) .0600(10) C2 1 .2739(5) .72080(10) .79100(10) .0600(10) C3 1 .2328(5) .73880(10) .72240(10) .0580(10) C4 1 .3505(4) .72340(10) .67220(10) .0527(10) C4A 1 .5155(4) .69040(10) .69140(10) .0526(10) C4B 1 .6659(5) .66900(10) .6524(2) .0580(10) C5 1 .7029(5) .67150(10) .5822(2) .0680(10) C6 1 .8624(6) .6438(2) .5629(2) .087(2) C7 1 .9879(6) .6147(2) .6121(3) .098(2) C8 1 .9576(6) .61300(10) .6802(2) .091(2) C8A 1 .7922(5) .63930(10) .7000(2) .0690(10) N9 1 .7260(4) .64180(10) .7653(2) .0710(10) C15 1 .8286(7) .6164(2) .8268(2) .101(2) C9A 1 .5554(5) .67320(10) .7603(2) .0590(10) O1 1 .3222(3) .73728(9) .60410(10) .0654(8) C10 1 .1528(5) .76970(10) .5815(2) .0710(10) C11 1 .1439(6) .7378(2) .8440(2) .0700(10) O2 1 .1598(5) .7233(2) .90200(10) .137(2) O3 1 .0022(4) .77150(10) .82000(10) .0920(10) C12 1 -0.1305(6) .7924(2) .8670(2) .096(2) C13 1 .4665(6) .6636(2) .8829(2) .0760(10) O4 1 .5754(4) .69500(10) .92600(10) .0920(10) O5 1 .4063(6) .61990(10) .89830(10) .124(2) C14 1 .6105(9) .6727(2) .9955(2) .141(3) C21 1 .1575(4) .93220(10) .70030(10) .0516(10) C22 1 .3130(4) .90130(10) .7327(2) .0534(10) C23 1 .3305(4) .89000(10) .8042(2) .0560(10) C24 1 .1946(5) .90980(10) .8451(2) .0570(10) C24A 1 .0370(4) .94080(10) .8148(2) .0550(10) C24B 1 -0.1263(5) .96670(10) .8431(2) .0650(10) C25 1 -0.1802(6) .97210(10) .9107(2) .0810(10) C26 1 -0.3518(7) 1.0017(2) .9183(3) .105(2) C27 1 -0.4610(6) 1.0245(2) .8621(3) .107(2) C28 1 -0.4103(5) 1.02040(10) .7961(3) .090(2) C28A 1 -0.2394(5) .99100(10) .7868(2) .0690(10) N29 1 -0.1523(4) .98180(10) .7261(2) .0657(10) C35 1 -0.2311(5) 1.00060(10) .6586(2) .0850(10) C29A 1 .0186(4) .95130(10) .7430(2) .0540(10) O21 1 .1978(4) .90210(10) .91460(10) .0744(9) C30 1 .3578(6) .8716(2) .9485(2) .0830(10) C31 1 .4631(5) .88010(10) .6891(2) .0560(10) O22 1 .4616(4) .88730(10) .62880(10) .0920(10) O23 1 .6044(3) .85160(10) .72540(10) .0806(9) C32 1 .7522(5) .8285(2) .6862(2) .0850(10) C33 1 .1470(5) .94540(10) .6244(2) .0630(10) O24 1 .2304(5) .98800(10) .60680(10) .0980(10) O25 1 .0532(4) .91230(10) .58290(10) .0813(9) C34 .6 .0680(10) .9176(3) .5097(3) .103(3) C34A .4 .282(2) .9966(5) .5385(5) .120(5) H3 1 .1060(5) .76280(10) .70980(10) .07 H5 1 .5988(5) .69910(10) .5513(2) .07 H6 1 .9002(6) .6479(2) .5132(2) .09 H7 1 1.1138(6) .5960(2) .5996(3) .09 H8 1 1.0315(6) .58560(10) .7125(2) .09 H15A 1 .7215(7) .5961(2) .8479(2) .10 H15B 1 .8941(7) .6408(2) .8646(2) .10 H15C 1 .8618(7) .5847(2) .7986(2) .10 H10A 1 .1465(5) .77690(10) .5272(2) .08 H10B 1 .1713(5) .80680(10) .6077(2) .08 H10C 1 .0373(5) .75260(10) .5988(2) .08 H12A 1 -.0431(6) .7910(2) .9169(2) .10 H12B 1 -0.2108(6) .7655(2) .8700(2) .10 H12C 1 -0.1324(6) .8366(2) .8669(2) .10 H14A 1 .7009(9) .7007(2) 1.0279(2) .12 H14B 1 .6849(9) .6338(2) .9936(2) .12 H14C 1 .4720(9) .6669(2) 1.0166(2) .12 H23 1 .4343(4) .86380(10) .8211(2) .07 H25 1 -.0919(6) .95330(10) .9538(2) .09 H26 1 -0.3899(7) 1.0028(2) .9745(3) .10 H27 1 -0.5976(6) 1.0425(2) .8682(3) .10 H28 1 -0.4930(5) 1.03870(10) .7528(3) .10 H35A 1 -0.1369(5) 1.01320(10) .6360(2) .08 H35B 1 -0.3527(5) 1.01410(10) .6598(2) .08 H35C 1 -0.2786(5) .96780(10) .6268(2) .08 H30A 1 .3611(6) .8350(2) .9283(2) .09 H30B 1 .5027(6) .8949(2) .9476(2) .09 H30C 1 .3449(6) .8685(2) .9953(2) .09 H32A 1 .6758(5) .8012(2) .6538(2) .09 H32B 1 .7895(5) .8471(2) .6459(2) .09 H32C 1 .8661(5) .8254(2) .7224(2) .09 H34A .6 -.0180(10) .8863(3) .4814(3) .10 H34B .6 .2210(10) .9130(3) .5007(3) .10 H34C .6 .0170(10) .9575(3) .4923(3) .10 H34D .4 .352(2) 1.0358(5) .5326(5) .10 H34E .4 .150(2) .9940(5) .5029(5) .10 H34F .4 .382(2) .9642(5) .5275(5) .10