Crystallography Open Database

Information card for entry 1508956

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Structure parameters

Formula	C12 H9 N O4
Calculated formula	C12 H9 N O4
SMILES	O1C(=O)N[C@@H]2C=Cc3cc4OCOc4cc3[C@@H]12
Title of publication	Expedient Synthesis of Chiral Oxazolidinone Scaffolds via Rhodium-Catalyzed Asymmetric Ring-Opening with Sodium Cyanate.
Authors of publication	Tsui, Gavin Chit; Ninnemann, Nina M.; Hosotani, Akihito; Lautens, Mark
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	5
Pages of publication	1064 - 1067
a	7.2756 ± 0.0003 Å
b	14.0819 ± 0.0006 Å
c	19.2518 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1972.43 ± 0.14 Å³
Cell temperature	147 ± 2 K
Ambient diffraction temperature	147 ± 2 K
Number of distinct elements	4
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	0.0263
Residual factor for significantly intense reflections	0.026
Weighted residual factors for significantly intense reflections	0.0657
Weighted residual factors for all reflections included in the refinement	0.066
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
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.	1508956.cif
201954	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1508956.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.	1508956.cif
75512	2013-03-10	cif/ Adding structures of 1508956 via cif-deposit CGI script.	1508956.cif