Crystallography Open Database

Information card for entry 1512092

1512091 << 1512092 >> 1512093

Preview

Coordinates	1512092.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(2R,3R)-methyl 2-(1-hydroxycyclopentyl)-1-methylindoline-3-carboxylate
Formula	C16 H21 N O3
Calculated formula	C16 H21 N O3
SMILES	N1(C)[C@@H](C2(O)CCCC2)[C@H](C(=O)OC)c2ccccc12.N1(C)[C@H](C2(O)CCCC2)[C@@H](C(=O)OC)c2ccccc12
Title of publication	Electroreductive intermolecular coupling of 3-methoxycarbonylindoles with ketones.
Authors of publication	Kise, Naoki; Sueyoshi, Akinori; Takeuchi, Shin-Ichirou; Sakurai, Toshihiko
Journal of publication	Organic letters
Year of publication	2013
Journal volume	15
Journal issue	11
Pages of publication	2746 - 2749
a	10.696 ± 0.003 Å
b	15.927 ± 0.006 Å
c	17.75 ± 0.007 Å
α	90°
β	91.808 ± 0.014°
γ	90°
Cell volume	3022.3 ± 1.9 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.0976
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1563
Weighted residual factors for all reflections included in the refinement	0.174
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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.	1512092.cif
87222	2013-07-14	cif/ Adding structures of 1512092 via cif-deposit CGI script.	1512092.cif