Crystallography Open Database

Information card for entry 1559981

Preview

Coordinates	1559981.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 N O3
Calculated formula	C18 H15 N O3
SMILES	[nH]1c2c(c(c3ccc(cc3)C(=O)OC)ccc2)cc1C(=O)C
Title of publication	C4-arylation and domino C4-arylation/3,2-carbonyl migration of indoles by tuning Pd catalytic modes: Pd(i)–Pd(ii) catalysis vs. Pd(ii) catalysis
Authors of publication	Cheng, Yaohang; Yu, Shijie; He, Yuhang; An, Guanghui; Li, Guangming; Yang, Zhenyu
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	9
Pages of publication	3216 - 3225
a	8.1516 ± 0.0008 Å
b	8.1871 ± 0.0008 Å
c	11.8093 ± 0.0011 Å
α	96.901 ± 0.008°
β	107.557 ± 0.009°
γ	92.751 ± 0.008°
Cell volume	743.01 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.06
Residual factor for significantly intense reflections	0.0453
Weighted residual factors for significantly intense reflections	0.1279
Weighted residual factors for all reflections included in the refinement	0.1532
Goodness-of-fit parameter for all reflections included in the refinement	0.702
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
276143 (current)	2022-06-22	cif/1 Fixing Z values and formulae	1559981.cif
263697	2021-04-05	cif/ Updating files of 1559980, 1559981 Original log message: Adding full bibliography for 1559980--1559981.cif.	1559981.cif
260841	2021-01-08	cif/ Adding structures of 1559980, 1559981 via cif-deposit CGI script.	1559981.cif