Crystallography Open Database

Information card for entry 1569107

Preview

Coordinates	1569107.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H23 N O4
Calculated formula	C27 H23 N O4
SMILES	C1(=O)N(C(=O)[C@@H]2[C@H]1C1(OCCO1)c1c([C@@H]2c2ccccc2)cccc1)c1ccc(cc1)C.C1(=O)N(C(=O)[C@H]2[C@@H]1C1(OCCO1)c1c([C@H]2c2ccccc2)cccc1)c1ccc(cc1)C
Title of publication	Catalytic generation of <i>ortho</i>-quinone dimethides <i>via</i> donor/donor rhodium carbenes.
Authors of publication	Gao, Mingchun; Ruiz, Jose M.; Jimenez, Emily; Lo, Anna; Laconsay, Croix J.; Fettinger, James C.; Tantillo, Dean J.; Shaw, Jared T.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	23
Pages of publication	6443 - 6448
a	9.6342 ± 0.0006 Å
b	21.7612 ± 0.0013 Å
c	9.6649 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2026.3 ± 0.2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0297
Residual factor for significantly intense reflections	0.0297
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.0776
Goodness-of-fit parameter for all reflections included in the refinement	1.072
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284911 (current)	2023-07-05	cif/ Updating files of 1569107, 1569108, 1569109, 1569110, 1569111, 1569112, 1569113, 1569114, 1569115, 1569116, 1569117 Original log message: Adding full bibliography for 1569107--1569117.cif.	1569107.cif
283693	2023-05-12	cif/ Adding structures of 1569107, 1569108, 1569109, 1569110, 1569111, 1569112, 1569113, 1569114, 1569115, 1569116, 1569117 via cif-deposit CGI script.	1569107.cif