Crystallography Open Database

Information card for entry 7113426

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Structure parameters

Formula	C19 H23 N P2 S2
Calculated formula	C19 H23 N P2 S2
SMILES	S=P1(C=C(C(=C1)C)C)Cc1nc(ccc1)CP1(=S)C=C(C(=C1)C)C
Title of publication	P-chiral phosphorus heterocycles: a straightforward synthesis
Authors of publication	Tobias Moller; Peter Wonneberger; Nadja Kretzschmar; Evamarie Hey-Hawkins
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5826
a	7.6302 ± 0.0002 Å
b	8.7719 ± 0.0003 Å
c	15.6426 ± 0.0006 Å
α	102.4 ± 0.003°
β	94.431 ± 0.003°
γ	104.341 ± 0.003°
Cell volume	981.23 ± 0.06 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0409
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0841
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7113426.cif
180248	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/34.	7113426.cif
115022	2014-06-02	cif/ Adding structures of 7113426, 7113427, 7113428, 7113429 via cif-deposit CGI script.	7113426.cif