Crystallography Open Database

Information card for entry 1518455

Preview

Coordinates	1518455.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tert-butyl 3-((E)-(((S)-2-(methoxymethyl)pyrrolidin-1-yl)imino)methyl) -2-((R)-1-phenylethyl)-1H-indole-1-carboxylate
Formula	C29 H37 N3 O4
Calculated formula	C29 H37 N3 O4
SMILES	c1(c(c2ccccc2n1C(=O)OC(C)(C)C)/C=N/N1CCC[C@H]1COC)[C@H](C)c1ccc(cc1)OC
Title of publication	Cobalt-catalyzed enantioselective directed C-h alkylation of indole with styrenes.
Authors of publication	Lee, Pin-Sheng; Yoshikai, Naohiko
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	1
Pages of publication	22 - 25
a	7.788 ± 0.0004 Å
b	16.0615 ± 0.001 Å
c	20.7023 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2589.6 ± 0.3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0971
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.1014
Weighted residual factors for all reflections included in the refinement	0.1162
Goodness-of-fit parameter for all reflections included in the refinement	0.971
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.	1518455.cif
130828	2015-02-04	cif/ Updating files of 1518455 Original log message: Adding full bibliography for 1518455.cif.	1518455.cif
128981	2014-12-21	cif/ Adding structures of 1518455 via cif-deposit CGI script.	1518455.cif