Crystallography Open Database

Information card for entry 7246882

Preview

Coordinates	7246882.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H12 N2 O3
Calculated formula	C11 H12 N2 O3
SMILES	C1(=O)N[C@@](C(=O)N1)(c1ccc(cc1)OC)C
Title of publication	Exploring the supramolecular profile of 5-phenylhydantoins
Authors of publication	Lazić, Anita; Radovanović, Lidija; Rogan, Jelena; Valentić, Nataša; Janjić, Goran; Đorđević, Ivana; Trišović, Nemanja
Journal of publication	CrystEngComm
Year of publication	2023
Journal volume	25
Journal issue	25
Pages of publication	3637 - 3654
a	6.2259 ± 0.0012 Å
b	7.1884 ± 0.0014 Å
c	23.607 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1056.5 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0376
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0774
Goodness-of-fit parameter for all reflections included in the refinement	1.062
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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