Crystallography Open Database

Information card for entry 1545906

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Structure parameters

Formula	C28 H31 Br N2 O5 S2
Calculated formula	C28 H31 Br N2 O5 S2
SMILES	Brc1ccc(S(=O)(=O)N[C@H](C2(N(S(=O)(=O)c3ccc(C)cc3)Cc3ccccc3)COC2)C=C(C)C)cc1
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	13.3441 ± 0.0006 Å
b	6.3849 ± 0.0002 Å
c	16.136 ± 0.0007 Å
α	90°
β	95.366 ± 0.002°
γ	90°
Cell volume	1368.77 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.98 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0302
Residual factor for significantly intense reflections	0.0249
Weighted residual factors for significantly intense reflections	0.0543
Weighted residual factors for all reflections included in the refinement	0.0554
Goodness-of-fit parameter for all reflections included in the refinement	0.983
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
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.	1545906.cif
197486	2017-06-05	cif/ Updating files of 1545906, 1545907 Original log message: Adding full bibliography for 1545906--1545907.cif.	1545906.cif
195894	2017-05-03	cif/ Adding structures of 1545906 via cif-deposit CGI script.	1545906.cif