Crystallography Open Database

Information card for entry 1570586

Preview

Coordinates	1570586.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H25 N O3 S Se
Calculated formula	C26 H25 N O3 S Se
SMILES	S(=O)(=O)([C@H]1C[C@]2([C@H](C[Se]c3ccccc3)CN(C2=O)c2ccccc2)C1)c1ccccc1.S(=O)(=O)([C@@H]1C[C@@]2([C@@H](C[Se]c3ccccc3)CN(C2=O)c2ccccc2)C1)c1ccccc1
Title of publication	Strain-enabled radical spirocyclization cascades: rapid access to spirocyclobutyl lactones and - lactams.
Authors of publication	Das, Kousik; Pedada, Abhilash; Singha, Tushar; Hari, Durga Prasad
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	9
Pages of publication	3182 - 3191
a	14.879 ± 0.006 Å
b	8.126 ± 0.003 Å
c	19.752 ± 0.007 Å
α	90°
β	99.543 ± 0.012°
γ	90°
Cell volume	2355.1 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.1028
Residual factor for significantly intense reflections	0.0759
Weighted residual factors for significantly intense reflections	0.156
Weighted residual factors for all reflections included in the refinement	0.1685
Goodness-of-fit parameter for all reflections included in the refinement	1.122
Diffraction radiation wavelength	0.71076 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
290137 (current)	2024-03-04	cif/ Updating files of 1570586, 1570587 Original log message: Adding full bibliography for 1570586--1570587.cif.	1570586.cif
288484	2023-12-22	cif/ Adding structures of 1570586, 1570587 via cif-deposit CGI script.	1570586.cif