Crystallography Open Database

Information card for entry 1557904

Preview

Coordinates	1557904.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H42 N2 O4
Calculated formula	C31 H42 N2 O4
SMILES	O=C(OCC)c1ccc(cc1)C12C3([C@@H]4[C@H]1C1(C4[C@@H]3[C@@H]21)C(=O)N(C(C)C)C(C)C)C(=O)N(C(C)C)C(C)C
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	12.9747 ± 0.0002 Å
b	12.3749 ± 0.0002 Å
c	17.7595 ± 0.0003 Å
α	90°
β	101.948 ± 0.0017°
γ	90°
Cell volume	2789.71 ± 0.08 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0374
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0866
Weighted residual factors for all reflections included in the refinement	0.0887
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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.	1557904.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.	1557904.cif
251163	2020-04-25	cif/ Adding structures of 1557900, 1557901, 1557902, 1557903, 1557904, 1557905, 1557906, 1557907 via cif-deposit CGI script.	1557904.cif