Crystallography Open Database

Information card for entry 1507952

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Structure parameters

Formula	C7 H12 Br2 N4 O
Calculated formula	C7 H12 Br2 N4 O
SMILES	Br[C@H]1CC[NH+]2[C@H]1[C@@H](N=N#N)[C@H](O)C2.[Br-]
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	7.1086 ± 0.0002 Å
b	12.1687 ± 0.0005 Å
c	12.6313 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1092.64 ± 0.07 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0277
Residual factor for significantly intense reflections	0.0221
Weighted residual factors for significantly intense reflections	0.0329
Weighted residual factors for all reflections included in the refinement	0.0333
Goodness-of-fit parameter for all reflections included in the refinement	0.887
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1507952.cif
201954	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.	1507952.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.	1507952.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507952.cif
62498	2012-07-09	cif/ Adding structures of 1507952 via cif-deposit CGI script.	1507952.cif