#------------------------------------------------------------------------------ #$Date: 2025-08-18 23:52:38 +0100 (Mon, 18 Aug 2025) $ #$Revision: 301791 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/03/2000329.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_2000329 loop_ _publ_author_name 'Lynch, V. M.' 'Lee, W.-C.' 'Martin, S. F.' 'Davis, B. E.' _publ_section_title ; Structure of a fully protected seco-erythronolide B acid derivative ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1117 _journal_page_last 1120 _journal_paper_doi 10.1107/S0108270190012008 _journal_volume 47 _journal_year 1991 _chemical_formula_sum 'C38 H56 N2 O9' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 1 21 1' _cell_angle_alpha 90 _cell_angle_beta 104.797(10) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 8.7302(12) _cell_length_b 15.597(2) _cell_length_c 14.463(2) _cell_volume 1904.0(5) _diffrn_radiation_type Mo _diffrn_radiation_wavelength 0.7107 _exptl_absorpt_coefficient_mu .07893 _exptl_crystal_density_diffrn 1.19 _exptl_crystal_F_000 740 _cod_data_source_file st0470.cif _cod_data_source_block st0470a _cod_original_cell_volume 1904.1(4) _cod_original_sg_symbol_H-M P21 _cod_original_formula_sum C38H56N2O9 _cod_database_code 2000329 loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv C1 .7245(4) 1.0995(2) .6967(2) .0622(12) C2 .6189(3) 1.0930(2) .7462(2) .0479(9) C3 .6493(3) 1.0665(2) .8498(2) .0399(8) C4 .5670(3) .98045(15) .85469(15) .0331(7) C5 .3869(3) .97592(14) .8122(2) .0333(7) C6 .3339(3) .88264(14) .81719(14) .0316(7) C7 .1801(2) .84912(13) .74952(14) .0309(7) C8 .2059(3) .81927(15) .65442(15) .0309(7) C9 .0598(2) .77845(15) .58457(14) .0331(7) C10 .1078(3) .69390(15) .5465(2) .0370(7) C11 .1484(3) .62101(14) .6177(2) .0338(7) C12 -.0044(2) .58969(15) .63804(15) .0334(7) C13 .0075(3) .51398(15) .7064(2) .0368(8) C14 -.1509(3) .4957(2) .7296(2) .0450(9) C15 -.1563(4) .4115(2) .7820(2) .0598(12) C16 -.1338(4) .3322(2) .7287(3) .0671(13) C17 .8248(3) 1.0613(2) .9009(2) .0503(9) O18 .5960(2) .95666(10) .95660(10) .0351(5) C19 .6586(3) .8802(2) .98143(15) .0364(7) O20 .7221(2) .83355(12) .93705(12) .0518(6) N21 .6438(2) .85876(13) 1.07328(12) .0388(6) C22 .5445(3) .8942(2) 1.1221(2) .0515(10) N23 .5572(3) .8567(2) 1.2042(2) .0676(10) C24 .6699(4) .7931(2) 1.2083(2) .0665(12) C25 .7235(3) .7926(2) 1.1295(2) .0541(10) C26 .2991(3) 1.0416(2) .8585(2) .0477(9) O27 .3095(2) .86427(10) .90943(10) .0416(5) C28 .2346(3) .7823(2) .9014(2) .0432(8) O29 .1537(2) .77310(11) .80187(10) .0387(5) C30 .1169(5) .7827(3) .9618(2) .0689(13) C31 .3594(4) .7127(2) .9293(2) .0552(10) C32 .0388(3) .9086(2) .7375(2) .0452(9) C33 -.0133(4) .8409(2) .5039(2) .0559(10) O34 -.0186(2) .66622(12) .46321(10) .0496(6) C35 -.1194(3) .6030(2) .4659(2) .0440(8) O36 -.1129(2) .56202(11) .54783(11) .0437(5) O37 -.2161(2) .58237(13) .39407(12) .0602(7) C38 .2414(3) .5508(2) .5827(2) .0496(10) C39 .1364(4) .5313(2) .7978(2) .0524(10) O40 -.1779(2) .56568(13) .78912(11) .0535(6) C41 -.3380(4) .5866(3) .7785(3) .0670(13) O42 -.3977(2) .63977(13) .69905(14) .0610(7) C43 -.3335(3) .7243(2) .7103(2) .0503(10) C44 -.3847(2) .7710(2) .6170(2) .0395(8) C45 -.4103(3) .7283(2) .5300(2) .0488(10) C46 -.4539(3) .7735(2) .4449(2) .0560(10) C47 -.4731(3) .8611(2) .4448(2) .0558(10) C48 -.4496(3) .9041(2) .5305(2) .0509(10) C49 -.4054(3) .8594(2) .6149(2) .0434(9) H1A .847(4) 1.086(2) .730(2) .088(11) H1B .699(3) 1.114(2) .630(2) .074(9) H2 .515(3) 1.103(2) .719(2) .055(8) H3 .597(3) 1.108(2) .877(2) .044(7) H4 .619(2) .9370(13) .8262(13) .018(5) H5 .367(3) .988(2) .745(2) .037(6) H6 .424(2) .8441(13) .8079(13) .021(5) H8A .241(2) .8688(15) .625(2) .031(5) H8B .294(2) .7804(15) .6682(14) .025(5) H9 -.022(2) .7650(14) .6188(14) .027(5) H10 .194(3) .7057(14) .5193(15) .032(6) H11 .213(3) .6428(14) .672(2) .028(5) H12 -.048(2) .6364(14) .6608(13) .018(5) H13 .032(2) .464(2) .675(2) .028(5) H14 -.235(3) .4967(15) .669(2) .035(6) H15A -.082(4) .414(2) .842(2) .071(9) H15B -.257(4) .408(2) .797(2) .059(8) H16A -.024(4) .326(2) .716(2) .067(9) H16B -.208(4) .333(2) .664(2) .076(9) H16C -.155(4) .286(3) .768(3) .093(11) H17A .878(3) 1.112(2) .894(2) .046(7) H17B .841(3) 1.044(2) .971(2) .057(7) H17C .872(3) 1.012(2) .873(2) .065(8) H22 .471(3) .943(2) 1.095(2) .048(7) H24 .703(4) .760(2) 1.257(2) .080(10) H25 .796(3) .755(2) 1.109(2) .055(8) H26A .190(4) 1.049(2) .824(2) .081(9) H26B .307(3) 1.029(2) .922(2) .071(8) H26C .343(4) 1.101(2) .856(2) .088(10) H30A .063(3) .732(2) .953(2) .058(8) H30B .170(3) .793(2) 1.030(2) .063(8) H30C .029(4) .830(2) .938(2) .079(10) H31A .436(4) .717(2) .886(2) .087(11) H31B .424(3) .719(2) .992(2) .058(8) H31C .313(3) .661(2) .924(2) .054(7) H32A .025(3) .927(2) .802(2) .052(7) H32B .053(3) .960(2) .704(2) .047(7) H32C -.057(3) .883(2) .704(2) .046(7) H33A -.110(4) .818(2) .461(2) .083(10) H33B -.036(4) .897(3) .530(2) .082(10) H33C .069(4) .849(2) .465(2) .068(9) H38A .342(4) .576(2) .575(2) .064(8) H38B .270(3) .506(2) .627(2) .049(8) H38C .182(4) .529(2) .515(2) .071(9) H39A .135(4) .485(2) .843(3) .086(10) H39B .115(3) .586(2) .827(2) .065(9) H39C .238(3) .534(2) .788(2) .051(7) H41A -.408(4) .539(3) .771(2) .088(12) H41B -.332(4) .618(2) .840(2) .072(9) H43A -.217(3) .7193(15) .731(2) .041(6) H43B -.366(3) .751(2) .755(2) .052(8) H45 -.394(3) .665(2) .530(2) .049(7) H46 -.473(4) .742(2) .387(2) .075(9) H47 -.501(3) .889(2) .385(2) .053(7) H48 -.469(4) .969(3) .529(2) .092(11) H49 -.386(3) .889(2) .675(2) .057(8) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 PubChem 131847035