Crystallography Open Database

Information card for entry 1542394

Preview

Coordinates	1542394.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	CI-759.F1
Formula	C22 H27 N3 O S
Calculated formula	C22 H27 N3 O S
SMILES	C1[C@@](C)(c2ccc(cc2)C#N)N(CN1Cc1ccccc1)S(C(C)(C)C)=O
Title of publication	Asymmetric Synthesis of 1,2-Diamines bearing Tetrasubstituted Centers from Nonstabilized Azomethine Ylides and N-Sulfinylketimines under Brønsted Acid Catalysis.
Authors of publication	Izquierdo, Cristina; Esteban, Francisco; Ruano, José Luis García; Fraile, Alberto; Alemán, José
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	1
Pages of publication	92 - 95
a	6.2177 ± 0.0003 Å
b	16.6885 ± 0.0007 Å
c	41.8862 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	4346.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.073
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.1379
Goodness-of-fit parameter for all reflections included in the refinement	1.068
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175754 (current)	2016-02-04	cif/ Adding structures of 1542394 via cif-deposit CGI script.	1542394.cif