#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/01/14/2011435.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_2011435 loop_ _publ_author_name 'Aatif, A.' 'Baouid, A.' 'Hasnaoui, A.' 'Pierrot, M.' _publ_section_title ; 1-M\'esityl-6-m\'ethyl-3a,4-propano-3a,4,5,6-t\'etrahydro- [1,2,4]oxadiazolo[4,5-a][1,5]benzodiaz\'epin-7-one ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first e459 _journal_page_last e460 _journal_volume 56 _journal_year 2000 _chemical_formula_moiety 'C23 H25 N3 O2' _chemical_formula_sum 'C23 H25 N3 O2' _chemical_formula_weight 375.47 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _cell_angle_alpha 90.000(10) _cell_angle_beta 152.698(2) _cell_angle_gamma 90.000(10) _cell_formula_units_Z 4 _cell_length_a 14.4861(5) _cell_length_b 16.8720(10) _cell_length_c 17.9161(6) _cell_measurement_temperature 298 _cell_volume 2008.5(3) _exptl_crystal_density_diffrn 1.241 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_atom_site_adp_type' tag value 'Uij' was replaced with 'Uani' value 28 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2011435 loop_ _symmetry_equiv_pos_as_xyz +X,+Y,+Z -X,-Y,-Z '-X,+Y+ 1/2,-Z+ 1/2' '+X,-Y+ 1/2,+Z+ 1/2' 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_occupancy C1 .01575(6) .20732(2) .82585(5) .0765(2) Uani 1.00 C10 .65380(7) .05314(3) 1.34939(5) .1128(3) Uani 1.00 C11 .59220(7) .11625(3) 1.34723(5) .1115(3) Uani 1.00 C12 .44881(7) .16724(3) 1.21626(5) .0970(3) Uani 1.00 C14 -.05861(6) .18849(3) .84819(5) .0763(2) Uani 1.00 C15 -.12205(6) .11154(3) .81863(5) .0984(3) Uani 1.00 C16 -.19260(7) .09550(3) .83939(6) .1126(3) Uani 1.00 C17 -.20355(6) .15337(3) .88625(5) .0932(3) Uani 1.00 C18 -.13857(6) .22879(3) .91552(5) .0940(3) Uani 1.00 C19 -.06629(6) .24786(3) .89751(5) .0809(2) Uani 1.00 C20 -.11507(8) .04681(3) .76543(7) .1697(3) Uani 1.00 C21 -.28675(8) .13418(3) .90272(6) .1551(3) Uani 1.00 C22 .00252(8) .33114(3) .93069(6) .1480(3) Uani 1.00 C24 .25826(7) -.01524(3) .88832(6) .1276(3) Uani 1.00 C31 .22932(6) .24250(3) .88597(5) .0744(2) Uani 1.00 C4 .28700(7) .32921(3) .92105(5) .1127(3) Uani 1.00 C5 .33756(8) .33963(3) .87436(6) .1426(3) Uani 1.00 C6 .37874(7) .25648(3) .87261(6) .1162(3) Uani 1.00 C61 .37277(6) .20100(3) .93607(5) .0837(2) Uani 1.00 C7 .30728(7) .11744(3) .87522(5) .0983(3) Uani 1.00 C81 .41957(6) .08752(3) 1.08448(5) .0809(2) Uani 1.00 C82 .36296(6) .15397(2) 1.08494(5) .0704(2) Uani 1.00 C9 .56898(7) .03848(3) 1.21969(5) .1102(3) Uani 1.00 N13 .21889(5) .21023(2) .95396(4) .07439(19) Uani 1.00 N2 -.10249(5) .22414(2) .68673(4) .0891(2) Uani 1.00 N8 .32335(5) .06712(2) .94612(4) .1027(2) Uani 1.00 O23 .23976(5) .09452(2) .76676(4) .1650(2) Uani 1.00 O3 .02435(4) .232618(17) .71268(3) .08205(16) Uani 1.00 H10 .755802 .018140 1.441592 .0500 Uiso 1.00 H11 .650702 .125753 1.437435 .0500 Uiso 1.00 H12 .405714 .212139 1.214058 .0500 Uiso 1.00 H16 -.234699 .042498 .820993 .0500 Uiso 1.00 H18 -.144074 .269589 .948924 .0500 Uiso 1.00 H20A -.063659 .068388 .756625 .0500 Uiso .50 H20B -.247259 .025688 .662025 .0500 Uiso .50 H20C -.027559 .005288 .845425 .0500 Uiso .50 H20D -.159259 -.007312 .763325 .0500 Uiso .50 H20E .030241 .035788 .859725 .0500 Uiso .50 H20F -.195359 .064688 .663625 .0500 Uiso .50 H21A -.323523 .079154 .877660 .0500 Uiso .50 H21B -.403123 .166154 .829060 .0500 Uiso .50 H21C -.185823 .144354 1.012361 .0500 Uiso .50 H21D -.430147 .118970 .790609 .0500 Uiso .50 H21E -.289741 .176083 .940036 .0500 Uiso .50 H21F -.220828 .081158 .967355 .0500 Uiso .50 H22A .048316 .334063 .912853 .0500 Uiso .50 H22B .110716 .345063 1.041454 .0500 Uiso .50 H22C -.107384 .367363 .858754 .0500 Uiso .50 H22D .145174 .332052 1.015408 .0500 Uiso .50 H22E -.055482 .355881 .843764 .0500 Uiso .50 H22F -.021894 .365401 .957782 .0500 Uiso .50 H24A .277171 -.044380 .947397 .0500 Uiso .50 H24B .336602 -.039183 .905488 .0500 Uiso .50 H24C .118465 -.016172 .774280 .0500 Uiso .50 H24D .164153 -.033449 .860754 .0500 Uiso .50 H24E .393875 -.031522 1.004498 .0500 Uiso .50 H24F .176892 -.013944 .782920 .0500 Uiso .50 H4A .404401 .341605 1.034353 .0500 Uiso 1.00 H4B .179001 .364005 .857453 .0500 Uiso 1.00 H5A .454059 .372525 .951257 .0500 Uiso 1.00 H5B .225159 .362626 .767757 .0500 Uiso 1.00 H66 .503272 .198598 1.052766 .0500 Uiso 1.00 H6A .275839 .242677 .763405 .0500 Uiso 1.00 H6B .507440 .256176 .940705 .0500 Uiso 1.00 H9 .612980 -.006418 1.222686 .0500 Uiso 1.00 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 C1 .0325(2) .0405(3) .0328(2) .00319(19) .0287(2) .00036(19) C10 .0514(3) .0658(4) .0401(3) .0134(3) .0384(3) .0166(2) C11 .0552(3) .0678(3) .0362(3) .0013(3) .0397(3) .0014(2) C12 .0457(3) .0507(3) .0378(2) -.0009(2) .0371(2) -.0040(2) C14 .0305(2) .0455(3) .0328(2) .00421(19) .0279(2) .00376(19) C15 .0405(3) .0458(3) .0456(3) .0015(2) .0379(2) -.0002(2) C16 .0475(3) .0490(3) .0517(3) -.0036(2) .0432(3) .0025(2) C17 .0369(3) .0672(3) .0369(2) .0015(2) .0328(2) .0046(2) C18 .0398(3) .0559(3) .0396(2) .0034(2) .0358(2) .0017(2) C19 .0344(2) .0452(3) .0341(2) .00463(19) .0303(2) .0046(2) C20 .0761(4) .0499(3) .0852(4) -.0026(3) .0728(4) -.0063(3) C21 .0671(3) .0851(4) .0688(3) -.0073(3) .0629(3) -.0011(3) C22 .0713(3) .0499(3) .0705(3) .0013(2) .0663(3) .0001(2) C24 .0593(3) .0604(3) .0525(3) .0000(3) .0495(3) -.0073(3) C31 .0307(2) .0498(3) .0285(2) -.00057(19) .0257(2) .00068(19) C4 .0516(3) .0548(3) .0452(3) -.0065(2) .0419(3) -.0029(2) C5 .0620(3) .0721(4) .0611(3) -.0101(3) .0543(3) .0012(3) C6 .0419(3) .0902(4) .0490(3) .0062(3) .0411(3) .0141(3) C61 .0320(2) .0612(3) .0337(2) .0054(2) .0289(2) .0074(2) C7 .0407(3) .0652(3) .0402(2) .0144(2) .0367(2) .0093(2) C81 .0356(2) .0456(3) .0333(2) .0005(2) .0309(2) -.0002(2) C82 .0294(2) .0435(3) .0281(2) -.00135(19) .0250(2) -.00075(19) C9 .0494(3) .0501(3) .0483(3) .0112(2) .0435(3) .0094(2) N13 .03070(19) .0477(2) .03011(18) .00392(16) .02689(17) .00395(16) N2 .0337(2) .0653(3) .0368(2) .00089(18) .03142(19) .00040(18) N8 .0502(2) .0469(2) .0421(2) .00122(18) .0421(2) -.00251(18) O23 .0859(3) .0822(3) .0617(2) .0235(2) .0684(2) .01248(19) O3 .03128(16) .0695(2) .02983(15) .00093(14) .02696(14) .00126(14) 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 C1 C14 . . 1.4790(5) ? C11 C10 . . 1.3676(7) ? C11 C12 . . 1.3779(6) ? C14 C15 . . 1.3949(6) ? C14 C19 . . 1.4041(5) ? C15 C16 . . 1.3898(6) ? C15 C20 . . 1.5108(6) ? C16 C17 . . 1.3856(6) ? C17 C18 . . 1.3795(6) ? C17 C21 . . 1.5089(6) ? C19 C18 . . 1.3800(6) ? C22 C19 . . 1.5060(6) ? C31 C4 . . 1.5165(6) ? C4 C5 . . 1.5350(6) ? C6 C5 . . 1.5357(7) ? C61 C31 . . 1.5164(6) ? C61 C6 . . 1.5333(6) ? C61 C7 . . 1.4960(6) ? C81 C9 . . 1.3854(6) ? C82 C12 . . 1.3898(5) ? C82 C81 . . 1.3934(5) ? C9 C10 . . 1.3772(7) ? N13 C1 . . 1.3879(5) ? N13 C31 . . 1.4596(5) ? N13 C82 . . 1.4352(5) ? N2 C1 . . 1.2805(5) ? N8 C24 . . 1.4688(5) ? N8 C7 . . 1.3647(5) ? N8 C81 . . 1.4372(5) ? O23 C7 . . 1.2266(5) ? O3 C31 . . 1.4491(5) ? O3 N2 . . 1.4472(4) ?