Crystallography Open Database

Information card for entry 7160795

Preview

Coordinates	7160795.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H20 Cl2 N2
Calculated formula	C31 H20 Cl2 N2
Title of publication	Synthesis of naphth[2,1-a]azulenes via [8 + 2] cycloaddition of 2Hcyclohepta[b]furan-2-ones, and their reactivity, optical, and structural properties
Authors of publication	Shoji, Taku; Yamazaki, Akari; Yoshida, Miku; Yasunami, Masafumi; Kamayachi, Takumi; Uchiyama, Ikumi; Mori, Shigeki; Okujima, Tetsuo; Sekiguchi, Ryuta; Ito, Shunji
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2025
a	6.1306 ± 0.0002 Å
b	10.2833 ± 0.0004 Å
c	19.6907 ± 0.0008 Å
α	102.566 ± 0.003°
β	96.09 ± 0.003°
γ	96.304 ± 0.003°
Cell volume	1193.44 ± 0.08 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0864
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
302915 (current)	2025-10-16	cif/ Adding structures of 7160792, 7160793, 7160794, 7160795, 7160796, 7160797 via cif-deposit CGI script.	7160795.cif