Crystallography Open Database

Information card for entry 2018369

2018368 << 2018369 >> 2018370

Preview

Coordinates	2018369.cif
Original IUCr paper	HTML

Structure parameters

Common name	clarithromycin
Chemical name	(3<i>R</i>,4<i>S</i>,5<i>S</i>,6<i>R</i>,7<i>R</i>,9<i>R</i>,11<i>S</i>, 12<i>R</i>,13<i>S</i>,14<i>S</i>)-6-{[(2<i>S</i>,3<i>R</i>,4<i>S</i>,6<i>R</i>)- 4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy}-14-ethyl-12,13-dihydroxy- 4-{[(2<i>R</i>,4<i>S</i>,5<i>S</i>,6<i>S</i>)-5-hydroxy-4-methoxy-4,6- dimethyloxan-2-yl]oxy}-7-methoxy-3,5,7,9,11,13-hexamethyl-1- oxacyclotetradecane-2,10-dione
Formula	C38 H69 N O13
Calculated formula	C38 H69 N O13
SMILES	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@H]2C[C@@](C)(OC)[C@H]([C@@H](O2)C)O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC
Title of publication	Clarithromycin form I determined by synchrotron X-ray powder diffraction
Authors of publication	Noguchi, Shuji; Miura, Keiko; Fujiki, Sadahiro; Iwao, Yasunori; Itai, Shigeru
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	o41 - o44
a	14.4531 ± 0.0004 Å
b	34.6885 ± 0.0008 Å
c	8.7114 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	4367.52 ± 0.19 Å³
Cell temperature	300 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.04213
Goodness-of-fit parameter for all reflections	3.703
Method of determination	powder diffraction
Diffraction radiation wavelength	1.3 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2018369.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018369.cif
38197	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 2018369 via cif-deposit CGI script.	2018369.cif