data_publication_text _publ_requested_journal J.Am.Chem.Soc. _publ_contact_author_name 'Phil S. Baran' _publ_contact_author_address ;The Scripps Research Institute 10550 North Torrey Pines Road Room BCC-436 La Jolla, CA, USA, 92037 ; _publ_contact_author_email pbaran@scripps.edu _publ_contact_author_phone 858-784-7373 _publ_contact_author_fax 858-784-7375 loop_ _publ_author_name _publ_author_address 'Baran, Phil S.' ;The Scripps Research Institute 10550 North Torrey Pines Road Room BCC-436 La Jolla, CA, USA, 92037 ; ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # If this CIF has been generated directly or indirectly from an entry in the # Cambridge Structural Database, then it will include bibliographic, chemical, # crystal, experimental, refinement or atomic coordinate data resulting from # the CCDC's data processing and validation procedures. Files generated from # CSD entries are Copyright 2014 Cambridge Crystallographic Data Centre. They # may be used in bona fide research applications only, and may not be copied or # further disseminated in any form, whether machine-readable or not, except for # the purposes of generating routine backup copies on your local computer # system. # # Files arising from any other source may also contain material that is the # copyright of third parties, including the originator, and you should check # with the originator concerning the permitted uses of the information # contained in this CIF. # # For further information on the CCDC and the free tools enCIFer and Mercury # for validating and visualising CIF files, please visit www.ccdc.cam.ac.uk # ####################################################################### data_baran408 _symmetry_cell_setting triclinic _symmetry_space_group_name_H-M 'P 1' _symmetry_Int_Tables_number 1 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z _cell_length_a 8.4202(3) _cell_length_b 12.4810(5) _cell_length_c 12.5295(5) _cell_angle_alpha 114.658(2) _cell_angle_beta 100.995(2) _cell_angle_gamma 97.354(2) _cell_volume 1142.48 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z O1' O 1.01338(17) 1.12029(14) 0.90234(14) O2' O 0.94944(18) 1.00673(15) 0.99324(14) O3' O 1.4712(2) 1.1211(2) 0.81923(17) O4' O 1.57984(19) 1.29709(14) 1.27240(14) O5' O 1.68387(16) 1.21381(13) 1.21895(13) N1' N 1.50043(19) 1.03285(15) 1.18094(15) N2' N 1.29685(19) 1.02644(15) 0.88360(15) C1' C 0.9148(3) 1.2003(2) 0.9645(3) H1'A H 0.9317 1.2732 0.9524 H1'B H 0.9493 1.2233 1.0519 H1'C H 0.7969 1.1584 0.9312 C2' C 1.0225(2) 1.02810(19) 0.92884(18) C3' C 1.1346(2) 0.95183(18) 0.86420(18) H3' H 1.0786 0.9116 0.7747 C4' C 1.1567(2) 0.85206(18) 0.90182(19) H4'A H 1.0501 0.8170 0.9100 H4'B H 1.1901 0.7866 0.8384 C5' C 1.2864(2) 0.90300(17) 1.02007(18) C6' C 1.3134(2) 0.85446(18) 1.10547(19) C7' C 1.2329(3) 0.75012(19) 1.1072(2) H7' H 1.1409 0.6944 1.0415 C8' C 1.2898(3) 0.7299(2) 1.2061(2) H8' H 1.2361 0.6598 1.2089 C9' C 1.4254(3) 0.8112(3) 1.3023(2) H9' H 1.4626 0.7947 1.3691 C10' C 1.5075(3) 0.9151(2) 1.3034(2) H10' H 1.6004 0.9695 1.3691 C11' C 1.4483(2) 0.93686(19) 1.20370(19) C12' C 1.4013(2) 1.00956(16) 1.06786(17) C13' C 1.4094(2) 1.09361(18) 1.01015(17) H13' H 1.5257 1.1134 1.0050 C14' C 1.3429(3) 1.0487(2) 0.7960(2) C15' C 1.2337(4) 0.9773(3) 0.6667(2) H15D H 1.2923 0.9894 0.6107 H15E H 1.1304 1.0052 0.6597 H15F H 1.2077 0.8910 0.6460 C16' C 1.3600(2) 1.21399(18) 1.08118(19) H16C H 1.3029 1.2379 1.0208 H16D H 1.2776 1.1972 1.1223 C17' C 1.4963(3) 1.3221(2) 1.1761(2) C18' C 1.6196(3) 1.3670(2) 1.1217(3) H18D H 1.6602 1.2989 1.0697 H18E H 1.7135 1.4284 1.1874 H18F H 1.5649 1.4027 1.0727 C19' C 1.4182(4) 1.4244(2) 1.2479(3) H19D H 1.5064 1.4941 1.3096 H19E H 1.3459 1.3959 1.2880 H19F H 1.3524 1.4485 1.1919 C20' C 1.6607(2) 1.12073(19) 1.25377(19) H20' H 1.6666 1.1557 1.3426 C21' C 1.8046(2) 1.06321(19) 1.22975(19) H21' H 1.8009 1.0160 1.1467 C22' C 1.9357(3) 1.0714(2) 1.3121(2) C23' C 2.0746(3) 1.0131(3) 1.2741(3) H23D H 2.0448 0.9672 1.1850 H23E H 2.0928 0.9583 1.3105 H23F H 2.1767 1.0760 1.3021 C24' C 1.9595(4) 1.1337(4) 1.4461(3) H24D H 1.8568 1.1568 1.4631 H24E H 2.0504 1.2064 1.4828 H24F H 1.9871 1.0788 1.4807 #END