Crystallography Open Database

Information card for entry 1506075

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Structure parameters

Formula	C28 H25 N3 O2 S
Calculated formula	C28 H25 N3 O2 S
SMILES	S(=O)(=O)(N1CC[C@@](C([C@H]1c1ccccc1)(C#N)C#N)(C=C)c1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1CC[C@](C([C@@H]1c1ccccc1)(C#N)C#N)(C=C)c1ccccc1)c1ccc(cc1)C
Title of publication	Decarboxylative ring contractions and olefin insertions of vinyl oxazinanones.
Authors of publication	Wang, Chao; Tunge, Jon A.
Journal of publication	Organic letters
Year of publication	2006
Journal volume	8
Journal issue	15
Pages of publication	3211 - 3214
a	12.7805 ± 0.0007 Å
b	14.9966 ± 0.0009 Å
c	13.5072 ± 0.0008 Å
α	90°
β	114.749 ± 0.001°
γ	90°
Cell volume	2351.1 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0857
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.0829
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	0.852
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
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.	1506075.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.	1506075.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506075.cif
47978	2012-03-26	../uploads/cif-deposit/cod/cif Adding structures of 1506075 via cif-deposit CGI script.	1506075.cif