Crystallography Open Database

Information card for entry 2108761

Preview

Structure parameters

Chemical name	10-Oxa-4-azatricyclo[5.2.1.0^2,6^]dec-8-ene-3,5-dione
Formula	C10 H11 N O3
Calculated formula	C10 H11 N O3
SMILES	C1(=O)[C@@H]2[C@H]3C=C[C@]([C@@H]2C(=O)N1)(CC)O3.C1(=O)[C@H]2[C@@H]3C=C[C@@]([C@H]2C(=O)N1)(CC)O3
Title of publication	HAR, TAAM and BODD refinements of model crystal structures using Cu~<i>K</i>α and Mo~<i>K</i>α X-ray diffraction data
Authors of publication	Wanat, Monika; Malinska, Maura; Gutmann, Matthias J.; Cooper, Richard I.; Wozniak, Krzysztof
Journal of publication	Acta Crystallographica Section B
Year of publication	2021
Journal volume	77
Journal issue	1
a	8.6809 ± 0.0006 Å
b	10.8826 ± 0.0007 Å
c	9.6214 ± 0.0008 Å
α	90°
β	90.15 ± 0.009°
γ	90°
Cell volume	908.94 ± 0.11 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0953
Residual factor for significantly intense reflections	0.0953
Weighted residual factors for significantly intense reflections	0.22
Weighted residual factors for all reflections included in the refinement	0.22
Goodness-of-fit parameter for all reflections included in the refinement	1.563
Diffraction radiation type	neutron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2108761.cif
261217	2021-01-26	cif/ hkl/ Adding structures of 2108757, 2108758, 2108759, 2108760, 2108761 via cif-deposit CGI script.	2108761.cif