Crystallography Open Database

Information card for entry 1540742

Preview

Coordinates	1540742.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 N2 O5
Calculated formula	C24 H22 N2 O5
SMILES	O=c1n(Cc2ccccc2)c(c(c2n1c1c(c2)cc(cc1)C(=O)OC)C(=O)OCC)C
Title of publication	Rh(III)-Catalyzed [4 + 2] Annulation of Indoles with Diazo Compounds: Access to Pyrimido[1,6-a]indole-1(2H)-ones.
Authors of publication	Chen, Xun; Hu, Xinwei; Bai, Siyi; Deng, Yuanfu; Jiang, Huanfeng; Zeng, Wei
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	2
Pages of publication	192 - 195
a	8.322 ± 0.006 Å
b	21.996 ± 0.016 Å
c	11.667 ± 0.009 Å
α	90°
β	107.208 ± 0.008°
γ	90°
Cell volume	2040 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0613
Residual factor for significantly intense reflections	0.0452
Weighted residual factors for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.1372
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
175818 (current)	2016-02-04	cif/ Updating files of 1540742 Original log message: Adding full bibliography for 1540742.cif.	1540742.cif
171833	2016-01-01	cif/ Adding structures of 1540742 via cif-deposit CGI script.	1540742.cif