#------------------------------------------------------------------------------ #$Date: 2018-01-30 14:30:45 +0000 (Tue, 30 Jan 2018) $ #$Revision: 205898 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/01/2000155.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2000155 loop_ _publ_author_name 'Neidle, S.' 'Webster, G. D.' 'Jones, G. B.' 'Thurston, D. E.' _publ_section_title ; Structures of two DNA minor-groove binders, based on pyrrolo[2,1-c][1,4]benzodiazepines ; _journal_issue 12 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 2678 _journal_page_last 2680 _journal_paper_doi 10.1107/S0108270191005966 _journal_volume 47 _journal_year 1991 _chemical_formula_moiety 'C12 H12 N2 O2, 2(H2 O)' _chemical_formula_sum 'C12 H16 N2 O4' _chemical_formula_weight 216.24 _chemical_name_systematic '(11aS)-1,2,3,10,11,11a-Hexahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-5,11-dione dihydrate' _space_group_crystal_system monoclinic _space_group_IT_number 4 _space_group_name_Hall 'P 2yb' _space_group_name_H-M_alt 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 113.01(2) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.717(2) _cell_length_b 6.9270(10) _cell_length_c 10.950(2) _cell_volume 608.6(2) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.54178 _exptl_absorpt_coefficient_mu 0.636 _exptl_crystal_density_diffrn 1.18 _exptl_crystal_F_000 228 _cod_data_source_file li0076.cif _cod_data_source_block li0076a _cod_depositor_comments ; Adding the _chemical_formula_moiety data item and updating the _chemical_formula_sum data item value to include the two water molecules. Antanas Vaitkus, 2018-01-30 Adding the _atom_site_type_symbol data item to prevent confusion between single-letter and two-letter atom type symbols. Andrius Merkys 2013-10-14 ; _cod_original_cell_volume 608.6 _cod_database_code 2000155 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,y+1/2,-z loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O O1 .9712(3) -.1519(5) .3561(2) O OW1 .8687(4) .1970(6) .8026(3) O O2 .3429(3) .0172(5) .2213(2) O OW2 1.0073(4) .1315(8) 1.0725(3) N N1 .8162(3) .0886(5) .2303(3) N N2 .6030(3) -.0379(5) .3674(2) C C1 .8663(4) -.0264(6) .3377(3) C CP1 .7416(5) .411 .1485(3) C C2 .4922(4) .0635(6) .2678(3) C CP2 .7043(4) .2446(6) .2029(3) C CP3 .5516(4) .2358(6) .2191(3) C CP4 .4442(5) .3942(7) .1778(3) C CP5 .4827(6) .5556(6) .1256(4) C CP6 .6324(6) .5649(6) .1107(4) C C51 .7812(4) .0106(6) .4338(3) C C52 .8418(4) -.1259(7) .5526(3) C C53 .7273(5) -.2987(7) .5061(4) C C54 .5595(4) -.2075(6) .4278(3) H HN1 .873(4) .088(6) .179(3) H HP1 .834(4) .420(6) .128(3) H HP4 .249(4) .387(6) .191(3) H HP5 .414(5) .673(8) .106(4) H HP6 .660(4) .672(6) .078(3) H HW11 .956(5) .215(8) .758(4) H HW12 .969(4) .134(8) .871(3) H HW21 1.012(3) -.018(5) 1.056(2) H HW22 .953(5) .156(8) .964(4) H H51 .794(4) .142(6) .461(3) H H521 .962(4) -.163(7) .580(4) H H522 .824(5) -.067(7) .623(4) H H531 .760(5) -.386(8) .444(4) H H532 .728(4) -.371(7) .580(3) H H541 .495(5) -.284(8) .366(3) H H542 .519(5) -.171(7) .494(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O1 C1 1.220(5) O2 C2 1.240(4) N1 C1 1.344(5) N1 CP2 1.408(5) N2 C2 1.339(4) N2 C51 1.473(4) N2 C54 1.469(5) C1 C51 1.527(6) CP1 CP2 1.395(5) CP1 CP6 1.379(5) C2 CP3 1.480(6) CP2 CP3 1.411(5) CP3 CP4 1.398(6) CP4 CP5 1.357(7) CP5 CP6 1.379(8) C51 C52 1.526(5) C52 C53 1.512(6) C53 C54 1.515(5)