Crystallography Open Database

Information card for entry 7228850

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Structure parameters

Formula	C29 H20 Br N3 O
Calculated formula	C29 H20 Br N3 O
SMILES	Brc1ccc(C(=O)c2c(c3cc(ccc3)C)c(c3cc(ccc3)C)c(c(N)c2C#N)C#N)cc1
Title of publication	DBU-mediated [4 + 2] annulations of donor–acceptor cyclopropanes with 3-aryl-2-cyanoacrylates for the synthesis of fully substituted anilines
Authors of publication	Liu, Jiaming; Qian, Siran; Su, Zhenjie; Wang, Cunde
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	61
Pages of publication	38342
a	8.6727 ± 0.0005 Å
b	21.9456 ± 0.0014 Å
c	12.5567 ± 0.0007 Å
α	90°
β	94.984 ± 0.002°
γ	90°
Cell volume	2380.9 ± 0.2 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 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	0.0838
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1431
Weighted residual factors for all reflections included in the refinement	0.159
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228850.cif
199512	2017-08-04	cif/ Adding structures of 7228850, 7228851 via cif-deposit CGI script.	7228850.cif