Crystallography Open Database

Information card for entry 1507954

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Structure parameters

Formula	C8 H12 N2 O3
Calculated formula	C8 H12 N2 O3
SMILES	O1[C@@H]2C[NH+]3[C@@H]([C@H]2NC(=O)[O-])[C@@H]1CC3
Title of publication	An efficient synthesis of loline alkaloids.
Authors of publication	Cakmak, Mesut; Mayer, Peter; Trauner, Dirk
Journal of publication	Nature chemistry
Year of publication	2011
Journal volume	3
Journal issue	7
Pages of publication	543 - 545
a	6.5187 ± 0.0005 Å
b	8.6895 ± 0.0005 Å
c	7.0751 ± 0.0005 Å
α	90°
β	98.453 ± 0.004°
γ	90°
Cell volume	396.41 ± 0.05 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0402
Residual factor for significantly intense reflections	0.0334
Weighted residual factors for significantly intense reflections	0.0721
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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.	1507954.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.	1507954.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507954.cif
62500	2012-07-09	cif/ Adding structures of 1507954 via cif-deposit CGI script.	1507954.cif