Crystallography Open Database

Information card for entry 7207801

7207800 << 7207801 >> 7207802

Preview

Coordinates	7207801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H16 N2 O3
Calculated formula	C14 H16 N2 O3
SMILES	O=C1NC2(C(=O)N1)CCC(CC2)c1ccc(O)cc1
Title of publication	Supramolecular hydrogen-bonding patterns in 4′-substituted cyclohexane-5-spirohydantoin
Authors of publication	Graus, Sara; Uriel, Santiago; Serrano, José Luis
Journal of publication	CrystEngComm
Year of publication	2012
Journal volume	14
Journal issue	10
Pages of publication	3759
a	7.0111 ± 0.0004 Å
b	10.3913 ± 0.0003 Å
c	17.7538 ± 0.0011 Å
α	90°
β	94.186 ± 0.006°
γ	90°
Cell volume	1289.99 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0364
Residual factor for significantly intense reflections	0.0283
Weighted residual factors for significantly intense reflections	0.0521
Weighted residual factors for all reflections included in the refinement	0.0537
Goodness-of-fit parameter for all reflections included in the refinement	0.927
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7207801.html