Crystallography Open Database

Information card for entry 2018622

2018621 << 2018622 >> 2018623

Preview

Coordinates	2018622.cif
Original IUCr paper	HTML

Structure parameters

Common name	clarithromycin trihydrate
Chemical name	clarithromycin trihydrate
Formula	C38 H75 N O16
Calculated formula	C38 H75 N O16
SMILES	CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)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.O.O.O
Title of publication	Reinterpretation of the monohydrate of clarithromycin from X-ray powder diffraction data as a trihydrate
Authors of publication	van de Streek, Jacco
Journal of publication	Acta Crystallographica Section C
Year of publication	2012
Journal volume	68
Journal issue	9
Pages of publication	o369 - o372
a	15.7098 ± 0.00017 Å
b	18.8926 ± 0.0002 Å
c	15.03575 ± 0.00016 Å
α	90°
β	90°
γ	90°
Cell volume	4462.6 ± 0.08 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Goodness-of-fit parameter for all reflections	1.193
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
176760 (current)	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2018622.cif
125873	2014-10-25	cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes.	2018622.cif
69736	2012-12-21	cif/ Adding structures of 2018622 via cif-deposit CGI script.	2018622.cif