Crystallography Open Database

Information card for entry 1513776

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Structure parameters

Formula	C14 H23 N O3
Calculated formula	C14 H23 N O3
SMILES	O=C1N2[C@@]3([C@H](CCC1)[C@@H](C(=O)CC3)C)CCC2.O.O=C1N2[C@]3([C@@H](CCC1)[C@H](C(=O)CC3)C)CCC2.O
Title of publication	Probing chemical space with alkaloid-inspired libraries.
Authors of publication	McLeod, Michael C.; Singh, Gurpreet; Plampin, 3rd, James N; Rane, Digamber; Wang, Jenna L.; Day, Victor W.; Aubé, Jeffrey
Journal of publication	Nature chemistry
Year of publication	2014
Journal volume	6
Journal issue	2
Pages of publication	133 - 140
a	7.867 ± 0.0003 Å
b	9.1892 ± 0.0004 Å
c	10.2943 ± 0.0004 Å
α	110.964 ± 0.001°
β	109.591 ± 0.001°
γ	90.081 ± 0.001°
Cell volume	648.44 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0314
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0767
Weighted residual factors for all reflections included in the refinement	0.0768
Goodness-of-fit parameter for all reflections included in the refinement	1.08
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1513776.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.	1513776.cif
106099	2014-03-14	cif/ Adding structures of 1513776 via cif-deposit CGI script.	1513776.cif