Crystallography Open Database

Information card for entry 1503535

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Structure parameters

Formula	C17 H29 N O6 S
Calculated formula	C17 H29 N O6 S
SMILES	S([C@H]([C@@H](N1[C@](O)(C)[C@@](OC1=O)(OC)C)C(=O)OC)C)C1CCCCC1
Title of publication	A biomimetic approach to lanthionines.
Authors of publication	Aydillo, Carlos; Avenoza, Alberto; Busto, Jesús H; Jiménez-Osés, Gonzalo; Peregrina, Jesús M; Zurbano, María M
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	1
Pages of publication	334 - 337
a	6.5524 ± 0.0002 Å
b	10.82 ± 0.0003 Å
c	28.23 ± 0.0009 Å
α	90°
β	90°
γ	90°
Cell volume	2001.42 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.0575
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1095
Weighted residual factors for all reflections included in the refinement	0.1164
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503535.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503535.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503535.cif
37905	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 1503535 via cif-deposit CGI script.	1503535.cif