Crystallography Open Database

Information card for entry 4037562

Preview

Coordinates	4037562.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H21 N O
Calculated formula	C29 H21 N O
SMILES	N(=C(/C=C1\O/C(c2c1cccc2)=C\c1ccccc1)c1ccccc1)/c1ccccc1
Title of publication	TBAF-Catalyzed O-Nucleophilic Cyclization of Enaminones: A Process for the Synthesis of Dihydroisobenzofuran Derivatives.
Authors of publication	Zhao, Yulei; Zhang, Zheng; Liu, Xu; Wang, Zongkang; Cao, Ziping; Tian, Laijin; Yue, Mingbo; You, Jinmao
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	3
Pages of publication	1379 - 1386
a	14.3428 ± 0.0012 Å
b	9.8491 ± 0.0008 Å
c	15.27 ± 0.0013 Å
α	90°
β	94.761 ± 0.002°
γ	90°
Cell volume	2149.7 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1239
Residual factor for significantly intense reflections	0.049
Weighted residual factors for significantly intense reflections	0.1364
Weighted residual factors for all reflections included in the refinement	0.1948
Goodness-of-fit parameter for all reflections included in the refinement	0.911
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
236344 (current)	2019-11-24	cif/ Adding structures of 4037562 via cif-deposit CGI script.	4037562.cif