Crystallography Open Database

Information card for entry 4027247

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Structure parameters

Formula	C21 H17 O2 P
Calculated formula	C21 H17 O2 P
SMILES	P(=O)(c1ccccc1)(c1ccccc1)C(=C=C)c1c(O)cccc1
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	12.678 ± 0.002 Å
b	17.397 ± 0.003 Å
c	17.716 ± 0.005 Å
α	90°
β	114.278 ± 0.018°
γ	90°
Cell volume	3561.9 ± 1.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0952
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0916
Goodness-of-fit parameter for all reflections included in the refinement	0.866
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.	4027247.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.	4027247.cif
81319	2013-04-15	cif/ Adding structures of 4027247 via cif-deposit CGI script.	4027247.cif