Crystallography Open Database

Information card for entry 1513121

Preview

Coordinates	1513121.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H37 N O2
Calculated formula	C34 H37 N O2
SMILES	O(c1ccc(c2cc3c(CN(Cc4c3cc(c3ccc(OC)cc3)cc4)[C@H](C(C)(C)C)C)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	6.2995 ± 0.0003 Å
b	20.109 ± 0.0011 Å
c	21.2319 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	2689.6 ± 0.2 Å³
Cell temperature	120 K
Ambient diffraction temperature	120 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	0.0489
Residual factor for significantly intense reflections	0.0442
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1043
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	1513121.cif
91710	2013-12-13	cif/ Adding structures of 1513121, 1513122, 1513123 via cif-deposit CGI script.	1513121.cif