Crystallography Open Database

Information card for entry 7242256

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Structure parameters

Formula	C18 H16 Br N5 O
Calculated formula	C18 H16 Br N5 O
SMILES	Brc1ccc2n3nncc3CN3C(=O)[C@@H]4[C@H]5C[C@H](C=C5)[C@@H]4N[C@@H]3c2c1.Brc1ccc2n3nncc3CN3C(=O)[C@H]4[C@@H]5C[C@@H](C=C5)[C@H]4N[C@H]3c2c1
Title of publication	Synthesis and biological evaluation of the new ring system benzo[f]pyrimido[1,2-d][1,2,3]triazolo[1,5-a][1,4]diazepine and its cycloalkane and cycloalkene condensed analogues
Authors of publication	El Haimer, Mohamed; Palkó, Márta; Haukka, Matti; Gajdács, Márió; Zupkó, István; Fülöp, Ferenc
Journal of publication	RSC Advances
Year of publication	2021
Journal volume	11
Journal issue	12
Pages of publication	6952 - 6957
a	21.0136 ± 0.0003 Å
b	8.3987 ± 0.0001 Å
c	18.1668 ± 0.0003 Å
α	90°
β	100.948 ± 0.002°
γ	90°
Cell volume	3147.85 ± 0.08 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.0233
Residual factor for significantly intense reflections	0.0216
Weighted residual factors for significantly intense reflections	0.0557
Weighted residual factors for all reflections included in the refinement	0.057
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7242256.cif
261881	2021-02-11	cif/ Adding structures of 7242255, 7242256, 7242257 via cif-deposit CGI script.	7242256.cif