Crystallography Open Database

Information card for entry 4108970

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Structure parameters

Formula	C17 H22 N2 O2
Calculated formula	C17 H22 N2 O2
SMILES	O=C1N(N(C(C1)(C)C)Cc1ccccc1)C(=O)/C=C/CC
Title of publication	The Role of Achiral Pyrazolidinone Templates in Enantioselective Diels-Alder Reactions: Scope, Limitations, and Conformational Insights
Authors of publication	Mukund P. Sibi; Levi M. Stanley; Xiaoping Nie; Lakshmanan Venkatraman; Mei Liu; Craig P. Jasperse
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	395 - 405
a	10.653 ± 0.002 Å
b	14.545 ± 0.003 Å
c	21.789 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3376.2 ± 1.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.174
Residual factor for significantly intense reflections	0.0475
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.1327
Goodness-of-fit parameter for all reflections included in the refinement	0.941
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4108970.cif
178835	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/89.	4108970.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108970.cif
57674	2012-05-18	cif/ Adding structures of 4108970 via cif-deposit CGI script.	4108970.cif