Crystallography Open Database

Information card for entry 1552241

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Structure parameters

Formula	C22 H24 N2 O7 S
Calculated formula	C22 H24 N2 O7 S
SMILES	S(=O)(=O)(N1C(=O)O[C@H]([C@@H]1C(C)C)/C=C(\C)c1ccc(OC)cc1)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	7.5533 ± 0.0002 Å
b	9.7486 ± 0.0002 Å
c	29.0797 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2141.26 ± 0.08 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 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	0.038
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0921
Weighted residual factors for all reflections included in the refinement	0.0931
Goodness-of-fit parameter for all reflections included in the refinement	1.097
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.	1552241.cif
217567	2019-08-17	cif/ Adding structures of 1552240, 1552241 via cif-deposit CGI script.	1552241.cif