Crystallography Open Database

Information card for entry 1513785

Preview

Coordinates	1513785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H22 N2 O2
Calculated formula	C21 H22 N2 O2
SMILES	O(C(=O)[C@]12[C@@H]3N(CC=CC3=CCC1)CCc1c2[nH]c2c1cccc2)C.O(C(=O)[C@@]12[C@H]3N(CC=CC3=CCC1)CCc1c2[nH]c2c1cccc2)C
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	8.3047 ± 0.0009 Å
b	7.7059 ± 0.0006 Å
c	25.706 ± 0.003 Å
α	90°
β	98.62 ± 0.005°
γ	90°
Cell volume	1626.5 ± 0.3 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	4
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/n 1
Hall space group symbol	-P 2yac
Residual factor for significantly intense reflections	0.0399
Weighted residual factors for all reflections included in the refinement	0.1072
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	0.71075 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.	1513785.cif
106108	2014-03-14	cif/ Adding structures of 1513785 via cif-deposit CGI script.	1513785.cif