Crystallography Open Database

Information card for entry 2233431

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Structure parameters

Chemical name	4-(3,5-Dioxo-10-oxa-4-azatricyclo[5.2.1.0^2,6^]decan-4-yl)-10-oxa-4- azatricyclo[5.2.1.0^2,6^]decane-3,5-dione
Formula	C16 H16 N2 O6
Calculated formula	C16 H16 N2 O6
SMILES	O1[C@@H]2[C@@H]3C(=O)N(N4C(=O)[C@H]5[C@H]([C@H]6O[C@@H]5CC6)C4=O)C(=O)[C@@H]3[C@H]1CC2
Title of publication	4-(3,5-Dioxo-10-oxa-4-azatricyclo[5.2.1.0^2,6^]decan-4-yl)-10-oxa-4-azatricyclo[5.2.1.0^2,6^]decane-3,5-dione
Authors of publication	Wang, Peng-Peng; Lin, Qiu-Yue; Zhang, Fan
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	2
Pages of publication	o381
a	10.2342 ± 0.0006 Å
b	10.5673 ± 0.0006 Å
c	27.3485 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	2957.7 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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 significantly intense reflections	0.0825
Weighted residual factors for significantly intense reflections	0.1879
Weighted residual factors for all reflections included in the refinement	0.224
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
201979 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2233431.cif 2233431.hkl
181256	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/34.	2233431.cif 2233431.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2233431.cif 2233431.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2233431.cif 2233431.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2233431.cif 2233431.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2233431.cif 2233431.hkl
38224	2012-03-04	../uploads/cif-deposit/cod/cif Adding structures of 2233431 via cif-deposit CGI script.	2233431.cif