Crystallography Open Database

Information card for entry 7114765

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Structure parameters

Formula	C21 H22 N2 O4
Calculated formula	C21 H22 N2 O4
SMILES	O[C@@]1(c2ccccc2)CCN2[C@@H]1CN(C2=O)C(=O)[C@H](OC)c1ccccc1
Title of publication	Intermolecular hydrogen binding of a chiral host and a prochiral imidazolidinone: enantioselective Norrish–Yang cyclisation in solution
Authors of publication	Bach, Thorsten; Aechtner, Tobias; Neumüller, Bernhard
Journal of publication	Chemical Communications
Year of publication	2001
Journal issue	7
Pages of publication	607
a	8.946 ± 0.001 Å
b	12.5 ± 0.001 Å
c	16.35 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	1828.3 ± 0.3 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.037
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7114765.cif
180261	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/47.	7114765.cif
118332	2014-06-29	cif/ Adding structures of 7114765 via cif-deposit CGI script.	7114765.cif