Crystallography Open Database

Information card for entry 1545880

Preview

Coordinates	1545880.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H27 N O6 S
Calculated formula	C22 H27 N O6 S
SMILES	S(=O)(=O)(N1C(=O)[C@]2(CC(CC2=O)(C)C)C[C@@H]1/C=C/C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(N1C(=O)[C@@]2(CC(CC2=O)(C)C)C[C@H]1/C=C/C(=O)OCC)c1ccc(cc1)C
Title of publication	PPh3-Catalyzed [3 + 2] Spiroannulation of 1C,3N-Bisnucleophiles Derived from Secondary β-Ketoamides with δ-Acetoxy Allenoate: A Route to Functionalized Spiro N-Heterocyclic Derivatives.
Authors of publication	Xing, Jiaojiao; Lei, Yu; Gao, Yu-Ning; Shi, Min
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	9
Pages of publication	2382 - 2385
a	15.5866 ± 0.0016 Å
b	9.8958 ± 0.001 Å
c	14.265 ± 0.0014 Å
α	90°
β	98.14 ± 0.002°
γ	90°
Cell volume	2178.1 ± 0.4 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 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	0.0754
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1317
Weighted residual factors for all reflections included in the refinement	0.1522
Goodness-of-fit parameter for all reflections included in the refinement	0.916
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
197497 (current)	2017-06-05	cif/ Updating files of 1545879, 1545880 Original log message: Adding full bibliography for 1545879--1545880.cif.	1545880.cif
195792	2017-04-27	cif/ Adding structures of 1545880 via cif-deposit CGI script.	1545880.cif