#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/07/2000702.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_2000702 loop_ _publ_author_name 'Kakehi, A.' 'Kitajima, K.' 'Ito, S.' 'Takusagawa, N.' _publ_section_title ; Structure of a cyclopenta[hi]indolizine ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1499 _journal_page_last 1500 _journal_paper_doi 10.1107/S0108270191014531 _journal_volume 48 _journal_year 1992 _chemical_formula_sum 'C13 H13 N O2' _chemical_formula_weight 215.25 _space_group_IT_number 2 _space_group_name_Hall '-P 1' _space_group_name_H-M_alt 'P -1' _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _cell_angle_alpha 105.670(10) _cell_angle_beta 118.140(10) _cell_angle_gamma 79.850(10) _cell_formula_units_Z 2 _cell_length_a 8.2390(10) _cell_length_b 9.7500(10) _cell_length_c 7.8560(10) _cell_volume 534.91(12) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.71069 _exptl_absorpt_coefficient_mu 0.085 _exptl_crystal_density_diffrn 1.336 _exptl_crystal_F_000 228 _cod_data_source_file al0510.cif _cod_data_source_block al0510a _cod_original_cell_volume 534.80(10) _cod_original_formula_sum 'C13 H13 N1 O2' _cod_database_code 2000702 loop_ _space_group_symop_id _space_group_symop_operation_xyz 1 x,y,z 2 -x,-y,-z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O(1) -.1818(2) .23360(10) -.6085(2) O(2) -.26020(10) .05060(10) -.54230(10) N(1) .0627(2) .31750(10) -.1950(2) C(1) -.0488(2) .2018(2) -.2809(2) C(2) -.0237(2) .1379(2) -.1282(2) C(3) .1032(2) .2137(2) .0505(2) C(4) .2045(3) .2366(2) .2738(2) C(5) .3237(3) .3697(2) .3395(3) C(6) .2735(2) .4180(2) .1507(2) C(7) .3129(2) .5227(2) .0924(3) C(8) .2244(2) .5213(2) -.1140(3) C(9) .1038(2) .4239(2) -.2539(3) C(10) .1505(2) .32040(10) .0017(2) C(11) -.1660(2) .1668(2) -.4908(2) C(12) -.3803(2) .0039(2) -.7515(2) C(13) -.4718(3) -.1238(2) -.7745(3) H(1) -.087(2) .057(2) -.151(2) H(2) .118(2) .259(2) .334(3) H(3) .286(2) .151(2) .323(3) H(4) .297(2) .450(2) .437(3) H(5) .457(3) .344(2) .410(3) H(6) .397(2) .592(2) .183(3) H(7) .251(2) .594(2) -.155(3) H(8) .043(2) .421(2) -.387(3) H(9) -.470(2) .089(2) -.797(2) H(10) -.301(2) -.017(2) -.820(3) H(11) -.543(3) -.097(2) -.694(3) H(12) -.384(3) -.201(2) -.732(3) H(13) -.556(3) -.157(2) -.909(3) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance O(1) C(11) 1.216(2) O(2) C(11) 1.347(2) O(2) C(12) 1.452(2) N(1) C(1) 1.394(2) N(1) C(9) 1.391(2) N(1) C(10) 1.356(2) C(1) C(2) 1.412(2) C(1) C(11) 1.442(2) C(2) C(3) 1.392(2) C(2) H(1) 0.95(2) C(3) C(4) 1.516(2) C(3) C(10) 1.372(2) C(4) C(5) 1.589(2) C(4) H(2) 0.99(2) C(4) H(3) 1.02(2) C(5) C(6) 1.523(2) C(5) H(4) 1.01(2) C(5) H(5) 0.99(2) C(6) C(7) 1.367(2) C(6) C(10) 1.386(2) C(7) C(8) 1.428(3) C(7) H(6) 0.94(2) C(8) C(9) 1.355(3) C(8) H(7) 0.95(2) C(9) H(8) 0.92(2) C(12) C(13) 1.494(3) C(12) H(9) 1.03(2) C(12) H(10) 0.99(2) C(13) H(11) 1.01(2) C(13) H(12) 0.96(2) C(13) H(13) 0.95(2) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 13626407