Crystallography Open Database

Information card for entry 1518495

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Structure parameters

Formula	C16 H12 Br N3
Calculated formula	C16 H12 Br N3
SMILES	Brc1ccc([C@H]2n3nccc3c3c(N2)cccc3)cc1
Title of publication	Synthesis of 5,6-Dihydropyrazolo[1,5-c]quinazolines through Gold-Catalyzed Chemoselective Bicyclization of N-Propargylic Sulfonylhydrazones.
Authors of publication	Tang, Hai-Tao; Xiong, Kai; Li, Ren-Hao; Ding, Zong-Cang; Zhan, Zhuang-Ping
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	2
Pages of publication	326 - 329
a	10.18 ± 0.0012 Å
b	10.18 ± 0.0012 Å
c	10.954 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	983.1 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0431
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1031
Weighted residual factors for all reflections included in the refinement	0.1042
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1518495.cif
176729	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.	1518495.cif
130817	2015-02-04	cif/ Updating files of 1518495 Original log message: Adding full bibliography for 1518495.cif.	1518495.cif
129272	2014-12-30	cif/ Adding structures of 1518495 via cif-deposit CGI script.	1518495.cif