Crystallography Open Database

Information card for entry 1517912

Preview

Coordinates	1517912.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H24 As F3 O
Calculated formula	C32 H24 As F3 O
SMILES	[As]1(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	12.3316 ± 0.0008 Å
b	10.387 ± 0.0007 Å
c	20.2159 ± 0.0013 Å
α	90°
β	100.383 ± 0.004°
γ	90°
Cell volume	2547 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0485
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0736
Weighted residual factors for all reflections included in the refinement	0.0794
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
176729 (current)	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.	1517912.cif
124597	2014-10-06	cif/ Adding structures of 1517912 via cif-deposit CGI script.	1517912.cif