Crystallography Open Database

Information card for entry 1552240

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Structure parameters

Formula	C15 H16 N2 O6 S
Calculated formula	C15 H16 N2 O6 S
SMILES	S(=O)(=O)(N1C(=O)O[C@H]([C@@H]1C(C)C)C=C=C)c1ccc(N(=O)=O)cc1
Title of publication	Divergent Pd-catalyzed cross-coupling of allenyloxazolidinones to give chiral 1,3-dienes and vinyloxazolidinones
Authors of publication	Brown, Ronald W.; Zamani, Farzad; Gardiner, Michael G.; Yu, Haibo; Pyne, Stephen G.; Hyland, Christopher J. T.
Journal of publication	Chemical Science
Year of publication	2019
a	6.7486 ± 0.0002 Å
b	10.2915 ± 0.0003 Å
c	11.4126 ± 0.0004 Å
α	90°
β	94.952 ± 0.002°
γ	90°
Cell volume	789.68 ± 0.04 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0294
Residual factor for significantly intense reflections	0.0281
Weighted residual factors for significantly intense reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.0703
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552240.cif
217567	2019-08-17	cif/ Adding structures of 1552240, 1552241 via cif-deposit CGI script.	1552240.cif