Crystallography Open Database

Information card for entry 7150551

Preview

Coordinates	7150551.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 N O
Calculated formula	C20 H21 N O
SMILES	N12CCC[C@H]1c1ccccc1[C@H](c1ccccc1)CCC2=O.N12CCC[C@@H]1c1ccccc1[C@@H](c1ccccc1)CCC2=O
Title of publication	A facile synthesis of pyrrolo-(di)-benzazocinones via an intramolecular N-acyliminium ion cyclisation
Authors of publication	King, Frank D.; Aliev, Abil E.; Caddick, Stephen; Tocher, Derek A.; Courtier-Murias, Denis
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2009
Journal volume	7
Journal issue	1
Pages of publication	167 - 177
a	7.6569 ± 0.0008 Å
b	9.6582 ± 0.0011 Å
c	20.404 ± 0.002 Å
α	90°
β	90.423 ± 0.002°
γ	90°
Cell volume	1508.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.1201
Weighted residual factors for all reflections included in the refinement	0.1231
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
180291 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/05.	7150551.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150551.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150551.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	7150551.cif