#------------------------------------------------------------------------------ #$Date: 2025-08-19 11:01:59 +0100 (Tue, 19 Aug 2025) $ #$Revision: 301802 $ #$URL: svn://www.crystallography.net/cod/cif/2/10/10/2101032.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_2101032 loop_ _publ_author_name 'Desiraju, G. R.' 'Kashino, S.' 'Coombs, M. M.' 'Glusker, J. P.' _publ_section_title ; C--H···O packing motifs in some cyclopenta[a]phenanthrenes ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section B' _journal_page_first 880 _journal_page_last 892 _journal_paper_doi 10.1107/S0108768193001703 _journal_volume 49 _journal_year 1993 _chemical_formula_sum 'C19 H16 O' _chemical_formula_weight 260.33 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2ab' _symmetry_space_group_name_H-M 'P b c a' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 8 _cell_length_a 17.012(2) _cell_length_b 21.042(2) _cell_length_c 7.6465(6) _cell_volume 2737.2(5) _diffrn_radiation_type Cu _diffrn_radiation_wavelength 1.5418 _exptl_absorpt_coefficient_mu 0.56 _exptl_crystal_density_diffrn 1.264 _exptl_crystal_F_000 1104 _cod_data_source_file cr0438.cif _cod_data_source_block cr0438a _cod_original_cell_volume 2737.2(4) _cod_database_code 2101032 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O .5455(3) .4174(2) .1326(6) C(1) .4181(3) .0808(2) .0864(6) C(2) .3832(4) .0229(2) .0815(8) C(3) .3061(4) .0166(2) .0269(8) C(4) .2642(3) .0694(3) -.0252(7) C(5) .2992(3) .1300(2) -.0212(5) C(6) .2546(2) .1844(2) -.0626(6) C(7) .2835(3) .2424(2) -.0440(6) C(8) .3634(2) .2522(2) .0108(5) C(9) .4144(2) .2001(2) .0357(5) C(10) .3790(3) .1364(2) .0309(5) C(11) .4965(3) .2129(2) .0624(6) C(12) .5189(3) .2749(3) .0886(7) C(13) .4671(3) .3250(2) .0798(6) C(14) .3915(3) .3149(2) .0350(5) C(15) .3466(3) .3766(2) .0172(6) C(16) .4049(4) .4273(2) .0716(7) C(17) .4816(4) .3935(3) .0989(6) C(18) .5637(3) .1640(3) .0340(8) C(19) .6060(4) .1463(3) .1950(8) H(1) .477(3) .084(2) .128(7) H(2) .415(4) -.017(4) .127(11) H(3) .275(2) -.022(2) .018(5) H(4) .213(2) .066(2) -.060(5) H(6) .202(2) .175(2) -.118(5) H(7) .253(2) .279(2) -.076(5) H(12) .569(2) .279(2) .108(7) H(151) .301(2) .377(2) .092(5) H(152) .327(3) .380(2) -.115(6) H(161) .388(2) .454(2) .183(5) H(162) .424(3) .462(3) -.038(7) H(181) .539(3) .120(3) -.012(8) H(182) .619(4) .178(3) -.031(8) H(191) .621(3) .189(3) .268(8) H(192) .650(3) .106(3) .151(8) H(193) .569 .116 .274 loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance C(1) C(2) 1.356(9) C(2) C(3) 1.383(11) C(3) C(4) 1.379(10) C(4) C(5) 1.408(7) C(5) C(6) 1.409(6) C(5) C(10) 1.421(6) C(6) C(7) 1.323(7) C(7) C(8) 1.437(6) C(8) C(9) 1.411(6) C(8) C(14) 1.415(6) C(9) C(10) 1.470(6) C(10) C(1) 1.411(6) C(9) C(11) 1.437(6) C(11) C(12) 1.374(8) C(12) C(13) 1.376(8) C(13) C(14) 1.348(7) C(14) C(15) 1.512(7) C(15) C(16) 1.515(9) C(16) C(17) 1.501(10) C(17) C(13) 1.470(9) C(17) O 1.225(9) C(11) C(18) 1.553(8) C(18) C(19) 1.474(8) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 148443