Crystallography Open Database

Information card for entry 1512033

1512032 << 1512033 >> 1512034

Preview

Coordinates	1512033.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H18 N4 O3
Calculated formula	C17 H18 N4 O3
SMILES	O1[C@]23N(c4c([C@@]2(CC1)C=CC[C@@H]3N=N#N)cccc4)C(=O)OCC.O1[C@@]23N(c4c([C@]2(CC1)C=CC[C@H]3N=N#N)cccc4)C(=O)OCC
Title of publication	An approach to the skeleton of aspidophylline a.
Authors of publication	Li, Qi; Li, Guang; Ma, Shaobo; Feng, Pengju; Shi, Yian
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	11
Pages of publication	2601 - 2603
a	7.743 ± 0.004 Å
b	20.491 ± 0.01 Å
c	10.441 ± 0.006 Å
α	90°
β	106.285 ± 0.007°
γ	90°
Cell volume	1590.1 ± 1.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.1123
Residual factor for significantly intense reflections	0.0958
Weighted residual factors for significantly intense reflections	0.2674
Weighted residual factors for all reflections included in the refinement	0.3161
Goodness-of-fit parameter for all reflections included in the refinement	2.354
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
176729 (current)	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.	1512033.cif
87181	2013-07-14	cif/ Adding structures of 1512033 via cif-deposit CGI script.	1512033.cif