Crystallography Open Database

Information card for entry 1569160

Preview

Coordinates	1569160.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C53 H61 N5 O4
Calculated formula	C53 H61 N5 O4
SMILES	[O-]C1=N(=C(N(c2c(C)cc(cc2C)C)C(=O)C1(C)C)c1cc[n+](C2N(c3c(cc(cc3C)C)C)C(=O)C(C(=O)N2c2c(cc(cc2C)C)C)(C)C)cc1)c1c(cc(cc1C)C)C
Title of publication	Photochemical reactions of a diamidocarbene: cyclopropanation of bromonaphthalene, addition to pyridine, and activation of sp<sup>3</sup> C-H bonds.
Authors of publication	Perera, Tharushi A.; Taylor, William V.; Gildner, M. Brenton; Reinheimer, Eric W.; Ito, Sho; Nelson, Anna; Yost, Shane R.; Hudnall, Todd W.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	29
Pages of publication	7867 - 7874
a	13.6441 ± 0.0002 Å
b	13.8612 ± 0.0002 Å
c	25.181 ± 0.0005 Å
α	90°
β	103.182 ± 0.0019°
γ	90°
Cell volume	4636.84 ± 0.14 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0527
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.1147
Weighted residual factors for all reflections included in the refinement	0.1206
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
286027 (current)	2023-09-05	cif/ Updating files of 1569160, 1569161, 1569162 Original log message: Adding full bibliography for 1569160--1569162.cif.	1569160.cif
283698	2023-05-12	cif/ Adding structures of 1569160, 1569161, 1569162 via cif-deposit CGI script.	1569160.cif