Crystallography Open Database

Information card for entry 4027512

Preview

Coordinates	4027512.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 N2 O
Calculated formula	C21 H22 N2 O
SMILES	O=C1N(Cc2ccccc2)[C@H]2CC=CC[C@@H]2N1Cc1ccccc1.O=C1N(Cc2ccccc2)[C@H]2[C@H](N1Cc1ccccc1)CC=CC2
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	8.0061 ± 0.0006 Å
b	12.2611 ± 0.0009 Å
c	18.0754 ± 0.0015 Å
α	90°
β	100.975 ± 0.002°
γ	90°
Cell volume	1741.9 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.1006
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

Version history

Revision	Date	Message	Files
178454 (current)	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.	4027512.cif
81594	2013-04-15	cif/ Adding structures of 4027512 via cif-deposit CGI script.	4027512.cif