Crystallography Open Database

Information card for entry 2012074

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Structure parameters

Common name	azaadamantanone
Chemical name	2,9-Bis(3-nitrophenyl)-1-azatricyclo[3.3.1.1^3,7^]decan-4-one
Formula	C21 H19 N3 O5
Calculated formula	C21 H19 N3 O5
SMILES	O=C1[C@@H]2[C@H](N3CC(C[C@@H]1[C@H]3c1cc(ccc1)N(=O)=O)C2)c1cc(ccc1)N(=O)=O.O=C1[C@H]2[C@@H](N3CC(C[C@H]1[C@@H]3c1cc(ccc1)N(=O)=O)C2)c1cc(ccc1)N(=O)=O
Title of publication	2,9-Bis(3-nitrophenyl)-1-azaadamantan-4-one
Authors of publication	Jiménez-Cruz, Federico; Cetina-Rosado, Raúl; Hernández-Ortega, Simón; Alfredo Toscano, Rubén; Ríos-Olivares, Héctor
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	7
Pages of publication	868 - 869
a	13.318 ± 0.001 Å
b	15.217 ± 0.002 Å
c	17.965 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3640.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.098
Residual factor for significantly intense reflections	0.058
Weighted residual factors for all reflections included in the refinement	0.133
Goodness-of-fit parameter for all reflections included in the refinement	1.001
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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