Crystallography Open Database

Information card for entry 4027723

Preview

Structure parameters

Formula	C28 H31 N O4
Calculated formula	C28 H31 N O4
SMILES	O(C(C)(C)C)C(=O)Cn1c(c(C(=O)OCC)c(c1c1ccccc1)c1ccccc1)/C=C/C
Title of publication	CeCl3.7H2O Catalyzed C-C and C-N Bond-Forming Cascade Cyclization with Subsequent Side-Chain Functionalization and Rearrangement: A Domino Approach to Pentasubstituted Pyrrole Analogues
Authors of publication	Dipankar Dhara; Krishnanka S. Gayen; Saikat Khamarui; Palash Pandit; Sukla Ghosh; Dilip K. Maiti
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	10441 - 10449
a	19.473 ± 0.003 Å
b	33.144 ± 0.004 Å
c	7.8337 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5056 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1187
Weighted residual factors for all reflections included in the refinement	0.1307
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4027723.html