Crystallography Open Database

Information card for entry 1540621

Preview

Structure parameters

Formula	C14 H11 Br N4 O
Calculated formula	C14 H11 Br N4 O
SMILES	Brc1ccc(cc1)c1nn(nn1)COc1ccccc1
Title of publication	Bu4NI Catalyzed C-N Bond Formation via Cross-Dehydrogenative Coupling of Aryl Ethers (Csp3-H) and Tetrazoles (N-H).
Authors of publication	Rajamanickam, Suresh; Majji, Ganesh; Santra, Sourav Kumar; Patel, Bhisma K.
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	22
Pages of publication	5586 - 5589
a	14.7522 ± 0.0008 Å
b	13.9738 ± 0.0008 Å
c	6.7673 ± 0.0004 Å
α	90°
β	100.152 ± 0.004°
γ	90°
Cell volume	1373.2 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0678
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540621.cif
170769	2015-12-06	cif/ Adding structures of 1540621 via cif-deposit CGI script.	1540621.cif