Crystallography Open Database

Information card for entry 4033619

Preview

Coordinates	4033619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H16 Cl3 I2 In N O2
Calculated formula	C23 H16 Cl1.5 I2 In N O2
Title of publication	Regioselective Synthesis of 5-Metalated 2-Pyrones by Intramolecular Oxymetalation of Carbonyl-ene-yne Compounds Using Indium Trihalide.
Authors of publication	Yata, Tetsuji; Kita, Yuji; Nishimoto, Yoshihiro; Yasuda, Makoto
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	21
Pages of publication	14330 - 14341
a	29.4767 ± 0.0008 Å
b	7.5456 ± 0.0002 Å
c	21.702 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	4826.9 ± 0.2 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	7
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0443
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.124
Goodness-of-fit parameter for all reflections included in the refinement	0.892
Diffraction radiation probe	x-ray
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
223226 (current)	2019-11-04	cif/ Updating files of 4033619, 4033620, 4033621, 4033622, 4033623, 4033624 Original log message: Adding full bibliography for 4033619--4033624.cif.	4033619.cif
219611	2019-10-28	cif/ Adding structures of 4033619, 4033620, 4033621, 4033622, 4033623, 4033624 via cif-deposit CGI script.	4033619.cif