Crystallography Open Database

Information card for entry 4027721

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Structure parameters

Formula	C61 H63 N3 O4
Calculated formula	C61 H55 N3 O4
SMILES	c1(c(c2ccccc2)n(c(c1C(=O)OCC)CN(Cc1c(c(c(c2ccccc2)n1c1ccc(cc1)C)c1ccccc1)C(=O)OCC)c1ccc(cc1)C)c1ccc(cc1)C)c1ccccc1
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	16.6227 ± 0.0016 Å
b	14.4517 ± 0.0014 Å
c	21.3942 ± 0.0019 Å
α	90°
β	106.236 ± 0.005°
γ	90°
Cell volume	4934.5 ± 0.8 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0904
Residual factor for significantly intense reflections	0.0594
Weighted residual factors for significantly intense reflections	0.1501
Weighted residual factors for all reflections included in the refinement	0.1842
Goodness-of-fit parameter for all reflections included in the refinement	1.174
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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