Crystallography Open Database

Information card for entry 1501915

1501914 << 1501915 >> 1501916

Preview

Coordinates	1501915.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H23 N
Calculated formula	C32 H23 N
SMILES	n1c(c2cc3c(cc2c(c1c1ccc(cc1)C)c1ccccc1)cccc3)c1ccccc1
Title of publication	Synthesis of 2-azaanthracenes via a sequential Sonogashira coupling/alkynyl imine-allenyl imine isomerization/aza-Diels-Alder/elimination-aromatization reaction.
Authors of publication	Cao, Jian; Yang, Xiongfa; Hua, Xilin; Deng, Yuan; Lai, Guoqiao
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	3
Pages of publication	478 - 481
a	17.827 ± 0.004 Å
b	11.746 ± 0.002 Å
c	11.045 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2312.8 ± 0.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0383
Weighted residual factors for significantly intense reflections	0.1008
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	1.095
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.	1501915.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1501915.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	1501915.cif
35257	2012-02-26	../uploads/cif-deposit/cod/cif Adding structures of 1501915 via cif-deposit CGI script.	1501915.cif