Crystallography Open Database

Information card for entry 1557907

Preview

Coordinates	1557907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H37 N3 O2
Calculated formula	C29 H37 N3 O2
SMILES	O=C(N(C(C)C)C(C)C)C12C3([C@@H]4[C@H]1C1[C@H]2[C@H]3C41C(=O)N(C(C)C)C(C)C)c1ccc(cc1)C#N
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	16.4161 ± 0.0009 Å
b	12.4001 ± 0.0008 Å
c	25.3104 ± 0.0017 Å
α	90°
β	90°
γ	90°
Cell volume	5152.2 ± 0.6 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.094
Residual factor for significantly intense reflections	0.0484
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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.	1557907.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.	1557907.cif
251163	2020-04-25	cif/ Adding structures of 1557900, 1557901, 1557902, 1557903, 1557904, 1557905, 1557906, 1557907 via cif-deposit CGI script.	1557907.cif