Crystallography Open Database

Information card for entry 1517913

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Structure parameters

Formula	C32 H24 F3 O P
Calculated formula	C32 H24 F3 O P
SMILES	P1(OC(c2ccccc12)(c1ccccc1)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Rapid access to benzoxaphospholes and their spiro analogues by a three-component coupling involving arynes, phosphines, and activated ketones.
Authors of publication	Bhunia, Anup; Roy, Tony; Gonnade, Rajesh G.; Biju, Akkattu T.
Journal of publication	Organic letters
Year of publication	2014
Journal volume	16
Journal issue	19
Pages of publication	5132 - 5135
a	12.0989 ± 0.001 Å
b	15.5163 ± 0.0019 Å
c	13.4788 ± 0.001 Å
α	90°
β	90.135 ± 0.001°
γ	90°
Cell volume	2530.4 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0581
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1216
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	1.098
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
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.	1517913.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.	1517913.cif
124598	2014-10-06	cif/ Adding structures of 1517913 via cif-deposit CGI script.	1517913.cif