Crystallography Open Database

Information card for entry 7155572

Preview

Structure parameters

Formula	C21 H17 Br N2 O3
Calculated formula	C21 H17 Br N2 O3
SMILES	Brc1ccc(C2=C(C#N)[C@H]3[C@@H](C(=C\C(=O)OCC)\O2)Cn2c3ccc2)cc1.Brc1ccc(C2=C(C#N)[C@@H]3[C@H](C(=C\C(=O)OCC)\O2)Cn2c3ccc2)cc1
Title of publication	Polycycle Construction via DMAP-Catalysed Tandem Addition-(4+2) Annulation Sequence of δ-Acetoxy Allenoate
Authors of publication	Ni, Chunjie; Yuan, Yuejie; Zhang, Yuwen; Chen, Jiangfei; Wang, Dong; Tong, Xiaofeng
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	12.869 ± 0.002 Å
b	14.38 ± 0.003 Å
c	10.957 ± 0.002 Å
α	90°
β	108.813 ± 0.004°
γ	90°
Cell volume	1919.3 ± 0.6 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	0.0799
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1308
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	0.963
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155572.cif
195326	2017-04-11	cif/ Adding structures of 7155572 via cif-deposit CGI script.	7155572.cif