Crystallography Open Database

Information card for entry 4027511

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Structure parameters

Formula	C14 H14 N2 O2
Calculated formula	C14 H14 N2 O2
SMILES	O=C1N(C(=O)C2(N1)CC=CC2)Cc1ccccc1
Title of publication	A Diversity-Oriented Approach to Spirocyclic and Fused Hydantoins via Olefin Metathesis
Authors of publication	Kalyan Dhara; Ganesh Chandra Midya; Jyotirmayee Dash
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8071 - 8082
a	12.8713 ± 0.0008 Å
b	6.0733 ± 0.0004 Å
c	16.3916 ± 0.001 Å
α	90°
β	107.338 ± 0.001°
γ	90°
Cell volume	1223.13 ± 0.13 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0431
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.1017
Weighted residual factors for all reflections included in the refinement	0.1052
Goodness-of-fit parameter for all reflections included in the refinement	0.899
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.	4027511.cif
178454	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 4/02/75.	4027511.cif
81593	2013-04-15	cif/ Adding structures of 4027511 via cif-deposit CGI script.	4027511.cif