Crystallography Open Database

Information card for entry 4027722

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Structure parameters

Formula	C22 H27 N O5
Calculated formula	C22 H27 N O5
SMILES	C1(=O)N(C(=C(C21CCCC2)C(=O)OC)C)[C@@H](C(=O)OCC)Cc1ccccc1
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	9.623 ± 0.009 Å
b	21.48 ± 0.02 Å
c	10.161 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	2100 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0701
Residual factor for significantly intense reflections	0.0614
Weighted residual factors for significantly intense reflections	0.1639
Weighted residual factors for all reflections included in the refinement	0.1738
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027722.cif
178456	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/77.	4027722.cif
81808	2013-04-17	cif/ Adding structures of 4027722 via cif-deposit CGI script.	4027722.cif