Crystallography Open Database

Information card for entry 1546466

Preview

Coordinates	1546466.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H29 N O3 S
Calculated formula	C40 H29 N O3 S
SMILES	S(C(=O)[C@@H](N1C(=O)c2c(C1=O)cccc2)[C@H](CC)C)c1cccc2c1c1c(cc2)ccc2c1c1c3ccccc3ccc1cc2
Title of publication	Helically Chiral 1-Sulfur-Functionalized [6]Helicene: Synthesis, Optical Resolution, and Functionalization.
Authors of publication	Tsujihara, Tetsuya; Zhou, Da-Yang; Suzuki, Takeyuki; Tamura, Satoru; Kawano, Tomikazu
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	12
Pages of publication	3311 - 3314
a	9.4224 ± 0.0017 Å
b	16.987 ± 0.003 Å
c	18.8 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3009.1 ± 1 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	5
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	0.0939
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1085
Weighted residual factors for all reflections included in the refinement	0.1365
Goodness-of-fit parameter for all reflections included in the refinement	0.922
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
198406 (current)	2017-07-05	cif/ Adding structures of 1546466 via cif-deposit CGI script.	1546466.cif