Crystallography Open Database

Information card for entry 1501948

1501947 << 1501948 >> 1501949

Preview

Coordinates	1501948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H37 N O
Calculated formula	C49 H37 N O
SMILES	OC1(c2c(C(c3ccccc3)(c3ccccc3)c3c1c(n(c3c1ccccc1)c1ccc(cc1)C)c1ccccc1)cccc2)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	12.3332 ± 0.0006 Å
b	12.9665 ± 0.0009 Å
c	13.9933 ± 0.0008 Å
α	100.449 ± 0.005°
β	111.684 ± 0.005°
γ	112.065 ± 0.005°
Cell volume	1789 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0917
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0826
Weighted residual factors for all reflections included in the refinement	0.0907
Goodness-of-fit parameter for all reflections included in the refinement	0.816
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1501948.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501948.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501948.cif
35286	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501948 via cif-deposit CGI script.	1501948.cif