#------------------------------------------------------------------------------ #$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $ #$Revision: 966 $ #$URL: svn://www.crystallography.net/cod/cif/2/2011443.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_2011443 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2000 _journal_volume 56 _journal_page_first e461 _journal_page_last e462 _publ_section_title ; Di\'ethyl 10-chloro-7-m\'ethyl-6-oxo-11b-ph\'enyl-2,3,5,6,7,11b- h\'exahydrooxazolino[3,2-d][1,4]benzodiaz\'epine-2,3-carboxylate ; _space_group_IT_number 14 _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _[local]_cod_cif_authors_sg_H-M 'P 21/n' loop_ _publ_author_name 'Benelbaghdadi, R.' 'Benharref, A.' 'Hasnaoui, A.' 'Lavergne, J. P.' 'Pierrot, M.' 'Huet, F.' _chemical_formula_moiety 'C24 H25 Cl N2 O6' _chemical_formula_sum 'C24 H25 Cl N2 O6' _chemical_formula_weight 472.92 _symmetry_cell_setting 'Monoclinic' loop_ _symmetry_equiv_pos_as_xyz '+X,+Y,+Z' '-X,-Y,-Z' '-X+ 1/2,+Y+ 1/2,-Z+ 1/2' '+X+ 1/2,-Y+ 1/2,+Z+ 1/2' _cell_length_a 9.9783(3) _cell_length_b 20.4064(7) _cell_length_c 11.1476(3) _cell_angle_alpha 90.000(10) _cell_angle_beta 93.231(2) _cell_angle_gamma 90.000(10) _cell_volume 2266.3(3) _cell_formula_units_Z 4 _cell_measurement_temperature 298 _exptl_crystal_density_diffrn 1.386 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 Cl1 .352530(12) .434476(5) -.008258(12) .06464(7) Uij 1.00 N4 .70002(3) .234224(13) .27793(2) .02776(14) Uij 1.00 O3 .47678(3) .167018(12) .47960(2) .04010(14) Uij 1.00 O1 .48292(2) .261802(11) .31603(19) .03031(12) Uij 1.00 O5 .62086(3) .389634(12) .34696(3) .04917(15) Uij 1.00 O4 .83777(3) .372953(14) .31912(3) .05837(17) Uij 1.00 O7 .87433(3) .143184(13) .09879(2) .04810(16) Uij 1.00 O2 .64129(3) .210793(14) .59860(3) .05662(18) Uij 1.00 C12 .46510(3) .329234(17) .10339(3) .03343(18) Uij 1.00 N7 .69877(3) .198742(14) .01067(3) .03431(16) Uij 1.00 C14 .56046(3) .232586(16) .22501(3) .02656(16) Uij 1.00 C13 .54498(3) .273302(16) .10979(3) .02757(16) Uij 1.00 C15 .50536(3) .163629(16) .20248(3) .02939(17) Uij 1.00 C2 .56590(3) .269735(16) .42335(3) .03037(17) Uij 1.00 C5 .80637(3) .242386(17) .19330(3) .03250(18) Uij 1.00 C20 .37100(4) .158979(18) .16331(3) .0384(2) Uij 1.00 C6 .79682(4) .189902(18) .09762(3) .03381(19) Uij 1.00 C8 .61296(3) .255087(16) .00845(3) .03071(17) Uij 1.00 C3 .70432(3) .281220(17) .37839(3) .03073(17) Uij 1.00 C16 .57909(4) .106628(18) .22149(4) .0411(2) Uij 1.00 C23 .47683(4) .108617(18) .55501(4) .0441(2) Uij 1.00 C11 .45353(4) .364907(17) -.00205(4) .0395(2) Uij 1.00 C22 .56730(4) .212224(17) .50995(3) .03332(19) Uij 1.00 C19 .31160(4) .09860(2) .14294(4) .0537(3) Uij 1.00 C9 .59999(4) .29206(19) -.09581(3) .0422(2) Uij 1.00 C10 .51943(4) .34683(2) -.10167(4) .0466(2) Uij 1.00 C25 .73006(4) .352711(18) .34420(3) .0378(2) Uij 1.00 C21 .68152(5) .15012(2) -.08602(4) .0550(3) Uij 1.00 C18 .38631(5) .04243(2) .15966(5) .0622(3) Uij 1.00 C26 .63320(5) .45931(2) .32072(4) .0626(3) Uij 1.00 C27 .49787(6) .48807(2) .32455(5) .0767(3) Uij 1.00 C17 .51871(5) .04614(19) .19822(4) .0574(3) Uij 1.00 C24 .35747(5) .06938(2) .51507(4) .0620(3) Uij 1.00 H12 .41690 .34313 .17099 .0434 Uiso 1.00 H2 .53479 .30674 .46725 .0395 Uiso 1.00 H5A .89227 .23999 .23640 .0422 Uiso 1.00 H5B .79627 .28459 .15580 .0422 Uiso 1.00 H20 .31980 .19848 .15161 .0499 Uiso 1.00 H3 .77562 .26932 .43569 .0399 Uiso 1.00 H16 .67159 .10903 .24979 .0534 Uiso 1.00 H23A .55803 .08432 .54571 .0573 Uiso 1.00 H23B .47193 .12152 .63751 .0573 Uiso 1.00 H19 .21860 .09620 .11614 .0698 Uiso 1.00 H9 .64629 .27896 -.16511 .0549 Uiso 1.00 H10 .50963 .37203 -.17437 .0606 Uiso 1.00 H21A .74592 .11562 -.07182 .0715 Uiso .50 H21B .69562 .17052 -.16182 .0715 Uiso .50 H21C .59252 .13222 -.08732 .0715 Uiso .50 H18 .34631 .00033 .14356 .0809 Uiso 1.00 H26A .69460 .47981 .37861 .0814 Uiso 1.00 H26B .66560 .46441 .24182 .0814 Uiso 1.00 H27A .50067 .53407 .30675 .0997 Uiso 1.00 H27B .46687 .48187 .40375 .0997 Uiso 1.00 H27C .43777 .46657 .26695 .0997 Uiso 1.00 H17 .57101 .00704 .21082 .0746 Uiso 1.00 H24A .35317 .03028 .56247 .0806 Uiso 1.00 H24B .36397 .05778 .43217 .0806 Uiso 1.00 H24C .27787 .09498 .52387 .0806 Uiso 1.00 H21D .60022 .16212 -.1472 .0715 Uiso .50 H21E .66762 .10722 -.03642 .0715 Uiso .50 H21F .7664 .1501 -.1375 .0715 Uiso .50 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 Cl1 .06340(7) .04678(6) .08292(9) .01634(5) -.00603(6) .02245(6) N4 .02410(14) .03448(16) .02476(15) -.00016(12) .00348(12) .00033(12) O3 .04684(16) .03791(15) .03547(14) -.01020(12) .00320(12) .00870(11) O1 .02805(12) .03538(13) .02771(13) .00311(10) .00704(11) .00004(10) O5 .04668(16) .03218(15) .06893(19) -.00517(13) .01172(15) .00790(13) O4 .05133(18) .05087(18) .0741(2) -.01888(14) .02862(16) -.00664(15) O7 .04570(16) .04987(17) .04922(17) .01752(13) .01408(14) .00166(13) O2 .06327(19) .0632(2) .04235(17) -.01996(15) -.01196(16) .01675(14) C12 .02987(19) .0326(2) .0377(2) -.00167(15) .00012(17) .00419(16) N7 .03938(17) .03601(17) .02759(16) .00232(14) .00439(14) -.00358(13) C14 .02459(17) .03054(18) .02461(17) .00333(14) .00403(15) .00212(14) C13 .02565(17) .02880(18) .02803(18) -.00242(14) -.00085(15) .00397(14) C15 .03275(19) .03055(19) .02499(18) -.00201(15) .00532(16) .00323(15) C2 .03279(19) .03217(19) .02636(18) -.00281(15) .00697(16) -.00098(15) C5 .02421(17) .0439(2) .02952(19) .00179(15) .00533(15) .00079(16) C20 .0378(2) .0404(2) .0368(2) -.00515(17) -.00182(18) .00490(17) C6 .0329(2) .0380(2) .0309(2) .00135(17) .01115(17) .00194(16) C8 .03150(18) .03291(19) .02756(18) -.00360(15) .00052(16) .00230(15) C3 .03218(19) .0351(2) .02487(18) -.00286(15) .00294(15) -.00120(15) C16 .0399(2) .0341(2) .0494(2) .00169(17) .00992(19) .00541(18) C23 .0493(2) .0350(2) .0484(2) -.00030(18) .0134(2) .01281(18) C11 .0374(2) .0327(2) .0475(2) .00005(16) -.00867(19) .01113(17) C22 .0340(2) .0376(2) .0287(2) -.00209(16) .00877(18) -.00010(16) C19 .0510(3) .0547(3) .0546(3) -.0194(2) -.0057(2) .0017(2) C9 .0510(2) .0489(2) .0266(2) -.00418(19) .00255(18) .00415(17) C10 .0560(3) .0473(2) .0357(2) -.0047(2) -.0076(2) .01607(19) C25 .0430(2) .0403(2) .0305(2) -.00973(19) .00855(18) -.00622(16) C21 .0656(3) .0561(3) .0430(2) .0032(2) .0003(2) -.0181(2) C18 .0752(3) .0392(3) .0723(3) -.0218(2) .0091(3) -.0076(2) C26 .0756(3) .0345(2) .0784(3) -.0090(2) .0195(3) .0075(2) C27 .0939(4) .0404(3) .0955(4) .0065(3) .0063(3) .0010(3) C17 .0684(3) .0301(2) .0743(3) .0040(2) .0198(3) .0021(2) C24 .0744(3) .0478(3) .0638(3) -.0195(2) .0085(3) .0105(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 N4 C14 . . 1.4818(4) ? N4 C5 . . 1.4686(4) ? N4 C3 . . 1.4732(4) ? O3 C23 . . 1.4584(4) ? O3 C22 . . 1.3216(4) ? O1 C14 . . 1.4394(4) ? O1 C2 . . 1.4253(4) ? O5 C25 . . 1.3265(4) ? O5 C26 . . 1.4582(5) ? O4 C25 . . 1.1990(4) ? O7 C6 . . 1.2272(4) ? O2 C22 . . 1.2001(4) ? C12 C13 . . 1.3916(4) ? C12 C11 . . 1.3819(5) ? N7 C6 . . 1.3500(5) ? N7 C8 . . 1.4329(4) ? N7 C21 . . 1.4680(5) ? C14 C13 . . 1.5303(4) ? C14 C15 . . 1.5264(5) ? C13 C8 . . 1.4003(4) ? C15 C20 . . 1.3896(5) ? C15 C16 . . 1.3862(5) ? C2 C3 . . 1.5139(5) ? C2 C22 . . 1.5192(5) ? C5 C6 . . 1.5107(5) ? C20 C19 . . 1.3805(5) ? C8 C9 . . 1.3856(5) ? C3 C25 . . 1.5331(5) ? C16 C17 . . 1.3915(6) ? C23 C24 . . 1.4825(6) ? C11 C10 . . 1.3726(5) ? C19 C18 . . 1.3743(6) ? C9 C10 . . 1.3761(6) ? C18 C17 . . 1.3681(6) ? C26 C27 . . 1.4752(7) ? _cod_database_code 2011443