Crystallography Open Database

Information card for entry 1513786

Preview

Coordinates	1513786.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 N2 O2
Calculated formula	C25 H24 N2 O2
SMILES	O=C(OC)C1=CN2CCc3c([nH]c4ccccc34)[C@]([C@H]2C=C1)(C)c1ccccc1.O=C(OC)C1=CN2CCc3c([nH]c4ccccc34)[C@@]([C@@H]2C=C1)(C)c1ccccc1
Title of publication	Biogenetically inspired synthesis and skeletal diversification of indole alkaloids.
Authors of publication	Mizoguchi, Haruki; Oikawa, Hideaki; Oguri, Hiroki
Journal of publication	Nature chemistry
Year of publication	2014
Journal volume	6
Journal issue	1
Pages of publication	57 - 64
a	8.3426 ± 0.0004 Å
b	8.7981 ± 0.0004 Å
c	27.0612 ± 0.0012 Å
α	90°
β	94.54 ± 0.002°
γ	90°
Cell volume	1980.03 ± 0.16 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 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	0.1517
Residual factor for significantly intense reflections	0.073
Weighted residual factors for significantly intense reflections	0.1833
Weighted residual factors for all reflections included in the refinement	0.2598
Goodness-of-fit parameter for all reflections included in the refinement	0.924
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
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.	1513786.cif
106109	2014-03-14	cif/ Adding structures of 1513786 via cif-deposit CGI script.	1513786.cif