Crystallography Open Database

Information card for entry 7110866

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Structure parameters

Formula	C13 H17 N O3
Calculated formula	C13 H17 N O3
SMILES	O=C(N[C@@](C(=O)C)([C@H](O)c1ccccc1)C)C.O=C(N[C@](C(=O)C)([C@@H](O)c1ccccc1)C)C
Title of publication	Oxazole–Carbonyl photocycloadditions: selectivity pattern and synthetic route to erythro α-amino, β-hydroxy ketones
Authors of publication	Griesbeck, Axel G.; Fiege, Maren; Lex, Johann
Journal of publication	Chemical Communications
Year of publication	2000
Journal issue	7
Pages of publication	589
a	15.632 ± 0.001 Å
b	9.417 ± 0.001 Å
c	9.668 ± 0.001 Å
α	90°
β	111.1 ± 0.01°
γ	90°
Cell volume	1327.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.1224
Residual factor for significantly intense reflections	0.0505
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.0961
Goodness-of-fit parameter for all reflections included in the refinement	1.108
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7110866.cif
180222	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/08.	7110866.cif
95976	2014-01-28	cif/ Adding structures of 7110866 via cif-deposit CGI script.	7110866.cif