Crystallography Open Database

Information card for entry 7113429

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Structure parameters

Formula	C26 H36 N O3 P S
Calculated formula	C26 H36 N O3 P S
SMILES	S=[P@]1([C@H]2[C@H]3[C@@H]([C@@H]1C(=C2C)C)[C@@H](OC3=O)O[C@H]1[C@@H](CC[C@H](C1)C)C(C)C)Cc1ncccc1
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	9.9928 ± 0.0002 Å
b	13.316 ± 0.0002 Å
c	19.1769 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	2551.76 ± 0.08 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	6
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	0.044
Residual factor for significantly intense reflections	0.0356
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.0743
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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.	7113429.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.	7113429.cif
115022	2014-06-02	cif/ Adding structures of 7113426, 7113427, 7113428, 7113429 via cif-deposit CGI script.	7113429.cif