Crystallography Open Database

Information card for entry 1568486

Preview

Coordinates	1568486.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H31 N O6
Calculated formula	C24 H31 N O6
SMILES	O(C(=O)N1c2ccccc2[C@@H]2[C@]1(CC12CC(C1)C(=O)OCC)C(=O)OCC)C(C)(C)C.O(C(=O)N1c2ccccc2[C@H]2[C@@]1(CC12CC(C1)C(=O)OCC)C(=O)OCC)C(C)(C)C
Title of publication	Dearomative intermolecular [2 + 2] photocycloaddition for construction of C(sp<sup>3</sup>)-rich heterospirocycles on-DNA.
Authors of publication	Li, Longbo; Matsuo, Bianca; Levitre, Guillaume; McClain, Edward J.; Voight, Eric A.; Crane, Erika A.; Molander, Gary A.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	10
Pages of publication	2713 - 2720
a	22.0386 ± 0.0015 Å
b	13.2446 ± 0.0003 Å
c	11.5475 ± 0.0008 Å
α	90°
β	137.586 ± 0.013°
γ	90°
Cell volume	2273.4 ± 0.6 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1042
Weighted residual factors for all reflections included in the refinement	0.1069
Goodness-of-fit parameter for all reflections included in the refinement	1.079
Diffraction radiation probe	x-ray
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
282282 (current)	2023-04-04	cif/ Updating files of 1568486 Original log message: Adding full bibliography for 1568486.cif.	1568486.cif
281073	2023-02-22	cif/ Adding structures of 1568486 via cif-deposit CGI script.	1568486.cif