Crystallography Open Database

Information card for entry 1504337

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Structure parameters

Formula	C18 H20 N2 O
Calculated formula	C18 H20 N2 O
SMILES	O=C1N2[C@@H]3[C@H](CCC1)Cc1[nH]c4ccccc4c1[C@@H]3CC2.O=C1N2[C@H]3[C@@H](CCC1)Cc1[nH]c4ccccc4c1[C@H]3CC2
Title of publication	Explorations ofStemonaAlkaloid-Inspired Analogues: Skeletal Modification and Functional Group Diversification
Authors of publication	Frankowski, Kevin J.; Neuenswander, Benjamin; Aubé, Jeffrey
Journal of publication	Journal of Combinatorial Chemistry
Year of publication	2008
Journal volume	10
Journal issue	5
Pages of publication	721
a	19.3878 ± 0.001 Å
b	5.1046 ± 0.0003 Å
c	14.4014 ± 0.0007 Å
α	90°
β	109.734 ± 0.001°
γ	90°
Cell volume	1341.56 ± 0.12 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1242
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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.	1504337.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.	1504337.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504337.cif
41299	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504337 via cif-deposit CGI script.	1504337.cif