Crystallography Open Database

Information card for entry 7128469

Preview

Coordinates	7128469.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C51 H34 O5
Calculated formula	C51 H34 O5
SMILES	O[C@@]1(c2c(c3c4ccc5c(c4c4c(c3[C@@]1(C)C(=O)OC)ccc1c4cccc1)cccc5)c1c(c3c4c(ccc23)cccc4)c2c(cc1)cccc2)C(=O)OC.O[C@]1(c2c(c3c4ccc5c(c4c4c(c3[C@]1(C)C(=O)OC)ccc1c4cccc1)cccc5)c1c(c3c4c(ccc23)cccc4)c2c(cc1)cccc2)C(=O)OC
Title of publication	Transformation from triple helicene to double helicene embedding adjacent stereogenic carbon atoms and axial stereogenicity.
Authors of publication	Yubuta, Ayaka; Tsurusaki, Akihiro; Kamikawa, Ken
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	54
Pages of publication	6600 - 6603
a	11.493 ± 0.009 Å
b	13.905 ± 0.01 Å
c	15.123 ± 0.01 Å
α	69.85 ± 0.03°
β	68.97 ± 0.02°
γ	83.25 ± 0.03°
Cell volume	2118 ± 3 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1099
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1536
Weighted residual factors for all reflections included in the refinement	0.1881
Goodness-of-fit parameter for all reflections included in the refinement	0.905
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
268596 (current)	2021-09-06	cif/ Updating files of 7128466, 7128467, 7128468, 7128469 Original log message: Adding full bibliography for 7128466--7128469.cif.	7128469.cif
266276	2021-06-09	cif/ Adding structures of 7128466, 7128467, 7128468, 7128469 via cif-deposit CGI script.	7128469.cif