Crystallography Open Database

Information card for entry 7200395

7200394 << 7200395 >> 7200396

Preview

Coordinates	7200395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H39 Cl3 N4 O8 S2
Calculated formula	C25 H39 Cl3 N4 O8 S2
SMILES	S1C[C@@H](C(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)C2(CCC2)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(=O)OC)CS1.C(Cl)(Cl)Cl
Title of publication	Solvent-induced dynamic single-crystal-to-single-crystal transformation of a synthetic peptide-based cyclic compound
Authors of publication	Guha, Samit; Drew, Michael G. B.; Banerjee, Arindam
Journal of publication	CrystEngComm
Year of publication	2009
Journal volume	11
Journal issue	5
Pages of publication	756
a	15.5178 ± 0.0011 Å
b	19.7909 ± 0.0012 Å
c	22.0219 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	6763.2 ± 0.8 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.2929
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.1459
Weighted residual factors for all reflections included in the refinement	0.1814
Goodness-of-fit parameter for all reflections included in the refinement	0.711
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180334 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/03.	7200395.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7200395.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7200395.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7200395.cif