Crystallography Open Database

Information card for entry 1557906

Preview

Coordinates	1557906.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H39 N3 O2
Calculated formula	C31 H39 N3 O2
SMILES	O=C(N(C(C)C)C(C)C)C12[C@@H]3C4([C@H]1[C@@H]1C2[C@H]3C41C(=O)N(C(C)C)C(C)C)c1nccc2ccccc12
Title of publication	Programmable synthesis of multiply arylated cubanes through C‒H metalation and arylation
Authors of publication	Okude, Ryo; Mori, Genki; Yagi, Akiko; Itami, Kenichiro
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	29
Pages of publication	7672 - 7675
a	8.974 ± 0.0002 Å
b	11.737 ± 0.0003 Å
c	14.0121 ± 0.0003 Å
α	113.955 ± 0.002°
β	97.7538 ± 0.0017°
γ	91.349 ± 0.002°
Cell volume	1331.4 ± 0.06 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0402
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0927
Weighted residual factors for all reflections included in the refinement	0.0949
Goodness-of-fit parameter for all reflections included in the refinement	1.028
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
257279 (current)	2020-10-06	cif/ Updating files of 1557900, 1557901, 1557902, 1557903, 1557904, 1557905, 1557906, 1557907 Original log message: Adding full bibliography for 1557900--1557907.cif.	1557906.cif
254934	2020-08-06	cif/ Updating files of 1557900, 1557901, 1557902, 1557903, 1557904, 1557905, 1557906, 1557907 Original log message: Adding full bibliography for 1557900--1557907.cif.	1557906.cif
251163	2020-04-25	cif/ Adding structures of 1557900, 1557901, 1557902, 1557903, 1557904, 1557905, 1557906, 1557907 via cif-deposit CGI script.	1557906.cif