Crystallography Open Database

Information card for entry 1542395

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Coordinates	1542395.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	FE0818
Formula	C21 H25 N3 O S
Calculated formula	C21 H25 N3 O S
SMILES	C(#N)c1ccc(cc1)[C@H]1CN(Cc2ccccc2)CN1S(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	6.1444 ± 0.0001 Å
b	12.3333 ± 0.0002 Å
c	26.7768 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	2029.17 ± 0.06 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	0.0405
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.1147
Goodness-of-fit parameter for all reflections included in the refinement	1.119
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175755 (current)	2016-02-04	cif/ Adding structures of 1542395 via cif-deposit CGI script.	1542395.cif