Crystallography Open Database

Information card for entry 1543397

Preview

Coordinates	1543397.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H20 Br N3
Calculated formula	C26 H20 Br N3
SMILES	Brc1c(N(C)C)c2c(cc1)ccc1c2nc(nc1c1ccccc1)c1ccccc1
Title of publication	Tandem Synthesis of 10-Dimethylaminobenzo[h]quinazolines from 2-Ketimino-1,8-bis(dimethylamino)naphthalenes via Nucleophilic Replacement of the Unactivated Aromatic NMe2 Group.
Authors of publication	Mikshiev, Vladimir Y.; Antonov, Alexander S.; Pozharskii, Alexander F.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	12
Pages of publication	2872 - 2875
a	20.8133 ± 0.0011 Å
b	12.4608 ± 0.0006 Å
c	16.5347 ± 0.0008 Å
α	90°
β	106.576 ± 0.001°
γ	90°
Cell volume	4110.1 ± 0.4 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
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	0.0397
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0779
Weighted residual factors for all reflections included in the refinement	0.0826
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
184964 (current)	2016-08-05	cif/ Updating files of 1543396, 1543397 Original log message: Adding full bibliography for 1543396--1543397.cif.	1543397.cif
183322	2016-06-11	cif/ Adding structures of 1543396, 1543397 via cif-deposit CGI script.	1543397.cif