Crystallography Open Database

Information card for entry 7156042

Preview

Coordinates	7156042.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H13 I O4
Calculated formula	C21 H13 I O4
SMILES	Ic1c(oc(=O)c2ccccc12)c1cc(c2c1ccccc2)C(=O)OC
Title of publication	Synthesis of azulene-substituted benzofurans and isocoumarins via intramolecular cyclization of 1-ethynylazulenes, and their structural and optical properties.
Authors of publication	Shoji, Taku; Tanaka, Miwa; Takagaki, Sho; Miura, Kota; Ohta, Akira; Sekiguchi, Ryuta; Ito, Shunji; Mori, Shigeki; Okujima, Tetsuo
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	3
Pages of publication	480 - 489
a	7.76154 ± 0.00016 Å
b	14.0693 ± 0.0003 Å
c	16.6303 ± 0.0003 Å
α	103.626 ± 0.0017°
β	100.792 ± 0.0017°
γ	99.5738 ± 0.0017°
Cell volume	1691.05 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0418
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0686
Weighted residual factors for all reflections included in the refinement	0.0719
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
230884 (current)	2019-11-17	cif/ Updating files of 7156040, 7156041, 7156042, 7156043, 7156044, 7156045 Original log message: Adding full bibliography for 7156040--7156045.cif.	7156042.cif
204512	2017-12-23	cif/ Adding structures of 7156040, 7156041, 7156042, 7156043, 7156044, 7156045 via cif-deposit CGI script.	7156042.cif