Crystallography Open Database

Information card for entry 1518990

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Structure parameters

Formula	C17 H17 O P Si
Calculated formula	C17 H17 O P Si
SMILES	[P]1(=O)(c2ccccc2C2=C1c1c([Si]2(C)C)cccc1)C
Title of publication	Versatile synthesis of phospholides from open-chain precursors. Application to annelated pyrrole- and silole-phosphole rings.
Authors of publication	Xu, Youzhi; Wang, Zhihua; Gan, Zhenjie; Xi, Qiuzhen; Duan, Zheng; Mathey, François
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	7
Pages of publication	1732 - 1734
a	14.4427 ± 0.0008 Å
b	6.5207 ± 0.0004 Å
c	16.6673 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1569.67 ± 0.15 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291.15 K
Number of distinct elements	5
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.0996
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518990.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518990.cif
134710	2015-04-04	cif/ Adding structures of 1518990 via cif-deposit CGI script.	1518990.cif