Crystallography Open Database

Information card for entry 1564723

Preview

Coordinates	1564723.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H28 N2 O3
Calculated formula	C21 H28 N2 O3
SMILES	[C@]12(C(=O)c3ccccc3N2)CCN([C@@H]2CCCC[C@@H]12)C(=O)OC(C)(C)C.[C@@]12(C(=O)c3ccccc3N2)CCN([C@H]2CCCC[C@H]12)C(=O)OC(C)(C)C
Title of publication	A General Approach to 2,2-Disubstituted Indoxyls: Total Synthesis of Brevianamide A and Trigonoliimine C
Authors of publication	Xu, Fan; Smith, Myles W.
Journal of publication	Chemical Science
Year of publication	2021
a	11.3895 ± 0.0013 Å
b	20.671 ± 0.002 Å
c	16.3407 ± 0.0018 Å
α	90°
β	93.38 ± 0.006°
γ	90°
Cell volume	3840.4 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0585
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
269267 (current)	2021-09-24	cif/ Adding structures of 1564723 via cif-deposit CGI script.	1564723.cif