Crystallography Open Database

Information card for entry 1517911

Preview

Coordinates	1517911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37.5 H34 N O2.5 P
Calculated formula	C37.5 H34 N O2.5 P
SMILES	P1(OC2(c3c1cc(c(c3)C)C)C(=O)N(c1c2cccc1)C)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C1CCCC1
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	10.0048 ± 0.0008 Å
b	12.7119 ± 0.001 Å
c	14.1663 ± 0.0011 Å
α	85.332 ± 0.004°
β	89.835 ± 0.004°
γ	72.674 ± 0.004°
Cell volume	1713.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0788
Residual factor for significantly intense reflections	0.0692
Weighted residual factors for significantly intense reflections	0.2119
Weighted residual factors for all reflections included in the refinement	0.2214
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1517911.cif
124596	2014-10-06	cif/ Adding structures of 1517911 via cif-deposit CGI script.	1517911.cif