Crystallography Open Database

Information card for entry 4027513

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Structure parameters

Formula	C32 H32 N4 O4
Calculated formula	C32 H32 N4 O4
SMILES	c1(CN2C(=O)[C@@]3(C/C=C/C[C@@]45C(=O)N(Cc6ccccc6)C(=O)N4CC=CC5)N(CC=CC3)C2=O)ccccc1
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	9.9079 ± 0.0004 Å
b	7.3435 ± 0.0003 Å
c	18.4664 ± 0.0008 Å
α	90°
β	101.148 ± 0.001°
γ	90°
Cell volume	1318.24 ± 0.09 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0436
Residual factor for significantly intense reflections	0.0388
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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.	4027513.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4027513.cif
81595	2013-04-15	cif/ Adding structures of 4027513 via cif-deposit CGI script.	4027513.cif