Crystallography Open Database

Information card for entry 1545907

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Structure parameters

Formula	C14 H28 N2 O3 S
Calculated formula	C14 H28 N2 O3 S
SMILES	S(C(C)(C)C)C[C@H](NC(=O)OC(C)(C)C)C1(COC1)N
Title of publication	Oxetanyl Amino Acids for Peptidomimetics.
Authors of publication	Möller, Guido P; Müller, Steffen; Wolfstädter, Bernd T; Wolfrum, Susanne; Schepmann, Dirk; Wünsch, Bernhard; Carreira, Erick M.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	10
Pages of publication	2510 - 2513
a	5.4302 ± 0.0004 Å
b	15.9643 ± 0.0012 Å
c	19.0144 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1648.3 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	99.99 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	0.0284
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0747
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Diffraction radiation X-ray symbol	K-L~3~
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545907.cif
197486	2017-06-05	cif/ Updating files of 1545906, 1545907 Original log message: Adding full bibliography for 1545906--1545907.cif.	1545907.cif
195895	2017-05-03	cif/ Adding structures of 1545907 via cif-deposit CGI script.	1545907.cif