Crystallography Open Database

Information card for entry 1506879

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Structure parameters

Formula	C8 H12 N2 O2
Calculated formula	C8 H12 N2 O2
SMILES	O=C1N[C@H]2C(=O)N[C@@H]1CCCC2
Title of publication	Noncovalent self-assembly of bicyclo[4.2.2]diketopiperazines: influence of saturation in the bridging carbacyclic ring.
Authors of publication	Du, Yanming; Creighton, Christopher J.; Tounge, Brett A.; Reitz, Allen B.
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	3
Pages of publication	309 - 312
a	7.5275 ± 0.001 Å
b	9.8141 ± 0.0013 Å
c	11.7768 ± 0.0016 Å
α	90°
β	96.537 ± 0.002°
γ	90°
Cell volume	864.4 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0692
Residual factor for significantly intense reflections	0.0521
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.1315
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1506879.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1506879.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506879.cif
51516	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1506879 via cif-deposit CGI script.	1506879.cif