Crystallography Open Database

Information card for entry 1555218

Preview

Coordinates	1555218.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H23 Cl3 N2 O2
Calculated formula	C33 H23 Cl3 N2 O2
SMILES	O1Cc2c(c3c(cc2)cccc3)c2c(ccc3ccccc23)COc2c(nccc2)c2ncccc12.ClC(Cl)Cl
Title of publication	Conformational and Optical Characteristics of Unidirectionally Twisted Binaphthyl-Bipyridyl Cyclic Dyads.
Authors of publication	Takaishi, Kazuto; Suzuki, Jun; Yabe, Tatsuya; Asano, Hikaru; Nishikawa, Michihiro; Hashizume, Daisuke; Muranaka, Atsuya; Uchiyama, Masanobu; Yokoyama, Akihiro
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	16
Pages of publication	4098 - 4101
a	9.07268 ± 0.00016 Å
b	11.9732 ± 0.0002 Å
c	13.4535 ± 0.0003 Å
α	90°
β	106.945 ± 0.0007°
γ	90°
Cell volume	1397.99 ± 0.05 Å³
Cell temperature	165 K
Ambient diffraction temperature	165 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0303
Residual factor for significantly intense reflections	0.0271
Weighted residual factors for significantly intense reflections	0.0631
Weighted residual factors for all reflections included in the refinement	0.0669
Goodness-of-fit parameter for all reflections included in the refinement	1.066
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238398 (current)	2019-11-24	cif/ Adding structures of 1555218 via cif-deposit CGI script.	1555218.cif