Crystallography Open Database

Information card for entry 4027246

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Structure parameters

Formula	C24 H21 O2 P
Calculated formula	C24 H21 O2 P
SMILES	P(=O)(c1ccccc1)(c1ccccc1)C1C(=C(C)C)C(=O)c2ccccc12
Title of publication	Allenylphosphonates/Allenylphosphine Oxides as Intermediates/Precursors for Intramolecular Cyclization Leading to Phosphorus-Based Indenes, Indenones, Benzofurans, and Isochromenes
Authors of publication	K. V. Sajna; K. C. Kumara Swamy
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	5345 - 5356
a	6.6332 ± 0.0006 Å
b	19.8814 ± 0.0018 Å
c	15.591 ± 0.0014 Å
α	90°
β	105.794 ± 0.008°
γ	90°
Cell volume	1978.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0699
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1222
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027246.cif
178451	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/72.	4027246.cif
81318	2013-04-15	cif/ Adding structures of 4027246 via cif-deposit CGI script.	4027246.cif