Crystallography Open Database

Information card for entry 1513316

Preview

Coordinates	1513316.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H32 N O3 P
Calculated formula	C32 H32 N O3 P
SMILES	P(=O)(OCC)(OCC)N(c1ccc(C)cc1)C(=C=C(c1ccccc1)c1ccccc1)c1ccccc1
Title of publication	Preparation of Allenephosphoramide and Its Utility in the Preparation of 4,9-Dihydro-2H-benzo[f]isoindoles
Authors of publication	Yin, Guangwei; Zhu, Yuanxun; Zhang, Li; Lu, Ping; Wang, Yanguang
Journal of publication	Organic Letters
Year of publication	2011
Journal volume	13
Journal issue	5
Pages of publication	940 - 943
a	42.662 ± 0.005 Å
b	9.5733 ± 0.0006 Å
c	33.755 ± 0.004 Å
α	90°
β	125.507 ± 0.017°
γ	90°
Cell volume	11222 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1245
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1064
Goodness-of-fit parameter for all reflections included in the refinement	0.842
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	1501944
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
210335 (current)	2018-09-02	cif/1/ Updating bibliography in entries 1501944, 1513316, 1516230. Marking entries 1513316, 1516230 as a duplicate of entry 1501944.	1513316.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.	1513316.cif
108723	2014-04-03	cif/1 Fixing formula and Z values	1513316.cif
99233	2014-01-30	cif/ Adding structures of 1513316 via cif-deposit CGI script.	1513316.cif