Crystallography Open Database

Information card for entry 1546214

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Structure parameters

Formula	C24 H30 Br N3 O5
Calculated formula	C24 H30 Br N3 O5
SMILES	Brc1ccc(NC(=O)NC2(COC2)[C@@H](NC(=O)OC(C)(C)C)COCc2ccccc2)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	9.6689 ± 0.0005 Å
b	13.7338 ± 0.0007 Å
c	17.9303 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2381 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0229
Residual factor for significantly intense reflections	0.0202
Weighted residual factors for significantly intense reflections	0.0457
Weighted residual factors for all reflections included in the refinement	0.0463
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	1546214.cif
197359	2017-06-05	cif/ Adding structures of 1546214 via cif-deposit CGI script.	1546214.cif