Crystallography Open Database

Information card for entry 1559391

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Structure parameters

Chemical name	7-Methoxypentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-8,11-dione
Formula	C12 H12 O3
Calculated formula	C12 H12 O3
SMILES	O(C)[C@]12C(=O)[C@@H]3[C@@H]4[C@H]1[C@@H]1[C@H]2C(=O)[C@H]3[C@@H]1C4.O(C)[C@@]12C(=O)[C@H]3[C@H]4[C@@H]1[C@H]1[C@@H]2C(=O)[C@@H]3[C@H]1C4
Title of publication	7-Methoxypentacyclo[5.4.0.0^2,6^.0^3,10^.0^5,9^]undecane-8,11-dione
Authors of publication	Kotha, Sambasivarao; Ansari, Saima; Cheekatla, Subba Rao
Journal of publication	IUCrData
Year of publication	2020
Journal volume	5
Journal issue	10
Pages of publication	x201380
a	6.3136 ± 0.0002 Å
b	11.6138 ± 0.0005 Å
c	12.633 ± 0.0005 Å
α	90°
β	95.292 ± 0.003°
γ	90°
Cell volume	922.36 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	3
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	0.0551
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.096
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559391.cif 1559391.hkl
258520	2020-10-21	cif/ hkl/ Adding structures of 1559391 via cif-deposit CGI script.	1559391.cif 1559391.hkl