Crystallography Open Database

Information card for entry 1555389

Preview

Coordinates	1555389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H25 Br N2 O3
Calculated formula	C29 H25 Br N2 O3
SMILES	Brc1ccc(/C=C/C2=C(C3N(N2C(=O)c2ccccc2)CCc2ccccc32)C(=O)OCC)cc1
Title of publication	1,3-Dipolar Cycloadditions of 4-Acetoxy Allenoates: Access to 2,3-Dihydropyrazoles, 2,3-Dihydroisoxazoles, and Indolizines.
Authors of publication	Li, Falin; Chen, Jiangfei; Hou, Yading; Li, Yujie; Wu, Xin-Yan; Tong, Xiaofeng
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	21
Pages of publication	5376 - 5379
a	12.7295 ± 0.0012 Å
b	15.5318 ± 0.0014 Å
c	24.571 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4858 ± 0.7 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0825
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
238599 (current)	2019-11-24	cif/ Adding structures of 1555389 via cif-deposit CGI script.	1555389.cif