Crystallography Open Database

Information card for entry 1513122

Preview

Coordinates	1513122.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H39 N O2
Calculated formula	C36 H39 N O2
SMILES	O(c1ccc(c2cc3c4cc(ccc4CN(Cc3cc2)[C@H](C2CCCCC2)C)c2ccc(OC)cc2)cc1)C
Title of publication	Combination of a New Chiroptical Probe and Theoretical Calculations for Chirality Detection of Primary Amines
Authors of publication	Kuwahara, Shunsuke; Nakamura, Masaya; Yamaguchi, Akira; Ikeda, Mari; Habata, Yoichi
Journal of publication	Organic Letters
Year of publication	2013
Journal volume	15
Journal issue	22
Pages of publication	5738
a	5.8922 ± 0.0002 Å
b	22.0263 ± 0.0009 Å
c	11.1024 ± 0.0004 Å
α	90°
β	96.629 ± 0.001°
γ	90°
Cell volume	1431.27 ± 0.09 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0457
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.0934
Weighted residual factors for all reflections included in the refinement	0.0981
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1513122.cif
91710	2013-12-13	cif/ Adding structures of 1513121, 1513122, 1513123 via cif-deposit CGI script.	1513122.cif