Crystallography Open Database

Information card for entry 7129311

Preview

Coordinates	7129311.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H27 N O4
Calculated formula	C30 H27 N O4
SMILES	c12c(C=C(c3n(c4c(c3C1CC(C(=O)OC)C(=O)OC)cccc4)C)c1ccccc1)cccc2
Title of publication	Gold/scandium bimetallic relay catalysis of formal [5+2]- and [4+2]-annulations: access to tetracyclic indole scaffolds
Authors of publication	Xiao, Jun-An; Peng, Hai; Liang, Jin-Shao; Meng, Ru-Fang; Su, Wei; Xiao, Qi; Yang, Hua
Journal of publication	Chemical Communications
Year of publication	2021
a	8.891 ± 0.002 Å
b	11.712 ± 0.003 Å
c	11.924 ± 0.003 Å
α	90.53 ± 0.008°
β	91.989 ± 0.008°
γ	94.978 ± 0.008°
Cell volume	1236.1 ± 0.5 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	0.0907
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for significantly intense reflections	0.1329
Weighted residual factors for all reflections included in the refinement	0.1512
Goodness-of-fit parameter for all reflections included in the refinement	1.023
Diffraction radiation wavelength	0.71076 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
298703 (current)	2025-04-03	cif/7: Fixing Z values and formulae	7129311.cif
270877	2021-11-26	cif/ Adding structures of 7129311, 7129312 via cif-deposit CGI script.	7129311.cif