#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/71/2007148.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_2007148 _journal_name_full 'Acta Crystallographica Section C' _journal_year 1998 _journal_volume 54 _journal_page_first 519 _journal_page_last 521 _publ_section_title ; Some 1,3-Dipolar Adducts from Benzodiazepine. I. Condensation of Nitrilimines with 2-Methyl-4-phenyl-1,5-benzodiazepines ; _symmetry_space_group_name_H-M 'C 1 2/c 1' _[local]_cod_cif_authors_sg_H-M 'C 2/c' loop_ _publ_author_name 'Essaber, Mohamed' 'Baouid, Abdesselam' 'Hasnaoui, A\"issa ' 'Giorgi, Michel ' 'Pierrot, Marcel ' _chemical_formula_sum 'C26 H23 N5 O4' _chemical_formula_weight 469.50 _symmetry_cell_setting monoclinic _cell_length_a 22.711(6) _cell_length_b 15.498(5) _cell_length_c 14.642(4) _cell_angle_alpha 90.00(2) _cell_angle_beta 117.97(2) _cell_angle_gamma 90.00(2) _cell_volume 4551(5) _cell_formula_units_z 8 _cell_measurement_temperature 294 _exptl_crystal_density_diffrn 1.37 _exptl_crystal_density_meas none _diffrn_ambient_temperature 294 _refine_ls_R_factor_obs .055 _refine_ls_wR_factor_obs .066 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 O20 .05574(7) .8565(2) .49330(10) .0710(7) Uani yes O23 .07554(9) .8777(2) .36020(10) .1026(9) Uani yes O31 .48327(9) .9134(2) .42620(10) .1200(10) Uani yes O32 .54712(9) .8658(2) .5784(2) .1050(10) Uani yes N2 .20904(8) .8585(2) .49110(10) .0500(7) Uani yes N3 .27070(8) .8429(2) .57560(10) .0510(7) Uani yes N6 .20219(8) 1.01180(10) .68110(10) .0507(6) Uani yes N11 .19265(8) .8331(2) .62870(10) .0483(6) Uani yes N30 .49170(10) .8875(2) .5096(2) .0802(9) Uani yes C1 .16670(10) .8542(2) .5252(2) .0466(7) Uani yes C3a .26680(10) .8334(2) .6739(2) .0483(8) Uani yes C4 .29610(10) .9117(2) .7445(2) .0490(8) Uani yes C5 .26040(10) .9930(2) .6915(2) .0467(7) Uani yes C6a .16980(10) .9528(2) .7162(2) .0485(8) Uani yes C7 .13750(10) .9844(2) .7700(2) .0612(9) Uani yes C8 .10300(10) .9282(2) .8011(2) .0700(10) Uani yes C9 .09970(10) .8418(2) .7793(2) .0710(10) Uani yes C10 .13020(10) .8100(2) .7239(2) .0618(9) Uani yes C10a .16440(10) .8653(2) .6915(2) .0493(8) Uani yes C12 .29560(10) .7500(2) .7317(2) .0624(9) Uani yes C13 .29030(10) 1.0497(2) .6433(2) .0484(7) Uani yes C14 .35890(10) 1.0548(2) .6800(2) .0617(9) Uani yes C15 .38470(10) 1.1041(2) .6280(2) .0740(10) Uani yes C16 .34320(10) 1.1476(2) .5402(2) .0770(10) Uani yes C17 .27520(10) 1.1432(2) .5024(2) .0740(10) Uani yes C18 .24860(10) 1.0956(2) .5541(2) .0590(9) Uani yes C19 .09440(10) .8645(2) .4501(2) .0604(9) Uani yes C21 -.01590(10) .8705(3) .4255(2) .0900(10) Uani yes C22 -.04910(10) .8654(3) .4904(3) .112(2) Uani yes C24 .32610(10) .8582(2) .5624(2) .0480(8) Uani yes C25 .31960(10) .8968(2) .4725(2) .0544(8) Uani yes C26 .37340(10) .9069(2) .4557(2) .0620(9) Uani yes C27 .43540(10) .8802(2) .5291(2) .0591(9) Uani yes C28 .44330(10) .8434(3) .6188(2) .0820(10) Uani yes C29 .38940(10) .8325(3) .6363(2) .0780(10) Uani yes H1 .3425 .9170 .7626 .0637 Uiso calc H2 .2919 .9036 .8062 .0637 Uiso calc H3 -.0331 .8266 .3729 .1170 Uiso calc H4 -.0231 .9262 .3934 .1170 Uiso calc H5 .2911 .7488 .7938 .0808 Uiso calc H6 .2720 .7018 .6888 .0808 Uiso calc H7 .3419 .7461 .7494 .0808 Uiso calc H8 -.0961 .8744 .4485 .1444 Uiso calc H9 -.0415 .8097 .5225 .1444 Uiso calc H10 -.0314 .9092 .5429 .1444 Uiso calc H11 .1392 1.0450 .7856 .0798 Uiso calc H12 .0810 .9501 .8386 .0908 Uiso calc H13 .0760 .8035 .8024 .0924 Uiso calc H14 .1278 .7493 .7079 .0810 Uiso calc H15 .2766 .9167 .4214 .0710 Uiso calc H16 .3680 .9327 .3925 .0810 Uiso calc H17 .4870 .8256 .6701 .1073 Uiso calc H18 .3955 .8066 .6999 .1022 Uiso calc H19 .3886 1.0238 .7415 .0806 Uiso calc H20 .4321 1.1076 .6540 .0965 Uiso calc H21 .3617 1.1815 .5046 .1002 Uiso calc H22 .2461 1.1733 .4399 .0957 Uiso calc H23 .2012 1.0941 .5286 .0768 Uiso calc 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 O20 .0286(7) .126(2) .0510(8) .0006(9) .0125(6) .0040(10) O23 .0393(9) .197(3) .0550(9) -.0120(10) .0083(7) .0410(10) O31 .0551(9) .243(3) .0680(10) .001(2) .0342(7) .029(2) O32 .0339(8) .196(3) .0780(10) .0130(10) .0209(7) .0130(10) N2 .0293(8) .076(2) .0371(9) .0000(10) .0091(6) -.0010(10) N3 .0278(8) .086(2) .0342(8) .0060(10) .0102(6) -.0020(10) N6 .0367(8) .0680(10) .0491(9) .0001(9) .0216(6) -.0030(10) N11 .0327(8) .0700(10) .0387(8) .0020(9) .0137(6) -.0010(10) N30 .0361(9) .145(3) .0570(10) -.0040(10) .0197(8) -.0020(10) C1 .0340(10) .064(2) .0390(10) -.0010(10) .0145(7) .0020(10) C3a .0320(10) .070(2) .0400(10) .0080(10) .0148(7) .0020(10) C4 .0300(10) .073(2) .0380(10) .0020(10) .0110(7) .0000(10) C5 .0348(9) .067(2) .0380(10) -.0030(10) .0161(7) -.0100(10) C6a .0331(9) .070(2) .0410(10) .0040(10) .0165(7) .0040(10) C7 .0450(10) .087(2) .0580(10) .0090(10) .0295(8) .0010(10) C8 .0560(10) .103(2) .0640(10) .0060(10) .0387(8) .0050(10) C9 .0520(10) .104(2) .0670(10) -.0030(10) .0371(8) .010(2) C10 .0480(10) .084(2) .0550(10) -.0030(10) .0253(8) .0080(10) C10a .0310(10) .076(2) .0400(10) .0030(10) .0158(7) .0040(10) C12 .0540(10) .073(2) .0520(10) .0140(10) .0186(9) .0090(10) C13 .0420(10) .063(2) .0440(10) -.0050(10) .0223(7) -.0120(10) C14 .0430(10) .089(2) .0550(10) -.0140(10) .0244(8) -.0130(10) C15 .0570(10) .099(2) .0750(10) -.0270(10) .0395(9) -.020(2) C16 .0840(10) .087(2) .0780(10) -.024(2) .0520(10) -.010(2) C17 .0770(10) .081(2) .0690(10) -.006(2) .0400(10) .0060(10) C18 .0520(10) .071(2) .0560(10) -.0010(10) .0266(9) .0010(10) C19 .0370(10) .090(2) .0500(10) -.0090(10) .0167(8) .0070(10) C21 .0250(10) .150(3) .081(2) .001(2) .0130(10) .006(2) C22 .0480(10) .181(4) .109(2) .007(2) .0380(10) -.009(3) C24 .0310(10) .069(2) .0390(10) .0020(10) .0131(7) -.0090(10) C25 .0330(10) .076(2) .0460(10) -.0010(10) .0113(8) .0050(10) C26 .0380(10) .092(2) .0500(10) -.0030(10) .0156(9) .0060(10) C27 .0330(10) .097(2) .0480(10) .0010(10) .0193(8) -.0060(10) C28 .0330(10) .164(3) .0460(10) .021(2) .0139(9) .007(2) C29 .0390(10) .154(3) .0400(10) .024(2) .0172(8) .013(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag O20 C19 1.306(4) no O20 C21 1.471(3) no O23 C19 1.195(3) no O31 N30 1.213(4) no O32 N30 1.234(3) no N2 N3 1.387(2) yes N2 C1 1.277(4) yes N3 C3a 1.490(3) yes N3 C24 1.380(3) no N6 C5 1.291(3) yes N6 C6a 1.412(4) yes N11 C1 1.383(3) yes N11 C3a 1.493(3) yes N11 C10a 1.434(4) yes N30 C27 1.440(4) no C1 C19 1.495(3) no C3a C4 1.530(4) yes C3a C12 1.515(4) no C4 C5 1.501(4) yes C5 C13 1.477(4) no C6a C7 1.394(4) no C6a C10a 1.394(4) yes C7 C8 1.383(5) no C8 C9 1.370(5) no C9 C10 1.383(5) no C10 C10a 1.381(4) no C13 C14 1.393(3) no C13 C18 1.396(3) no C14 C15 1.387(5) no C15 C16 1.363(4) no C16 C17 1.378(4) no C17 C18 1.382(5) no C21 C22 1.467(6) no C24 C25 1.390(4) no C24 C29 1.392(3) no C25 C26 1.363(4) no C26 C27 1.374(3) no C27 C28 1.362(4) no C28 C29 1.375(4) no _cod_database_code 2007148