Crystallography Open Database

Information card for entry 1569215

Preview

Coordinates	1569215.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	5a,5b-diphenyldodecahydrocyclobuta[1,2:3,4]di[7]annulene-1,10-dione
Formula	C26 H28 O2
Calculated formula	C26 H28 O2
SMILES	O=C1[C@H]2[C@H]3[C@]([C@]2(c2ccccc2)CCCC1)(CCCCC3=O)c1ccccc1.O=C1[C@@H]2[C@@H]3[C@@]([C@@]2(c2ccccc2)CCCC1)(CCCCC3=O)c1ccccc1
Title of publication	Photocatalyzed Dowd-Beckwith radical-polar crossover reaction for the synthesis of medium-sized carbocyclic compounds.
Authors of publication	Singha, Tushar; Kadam, Ganesh Arjun; Hari, Durga Prasad
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	25
Pages of publication	6930 - 6935
a	8.0064 ± 0.0007 Å
b	24.8727 ± 0.0017 Å
c	10.4677 ± 0.0008 Å
α	90°
β	110.575 ± 0.003°
γ	90°
Cell volume	1951.6 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
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	0.0785
Residual factor for significantly intense reflections	0.0678
Weighted residual factors for significantly intense reflections	0.1488
Weighted residual factors for all reflections included in the refinement	0.1542
Goodness-of-fit parameter for all reflections included in the refinement	1.178
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
284899 (current)	2023-07-05	cif/ Updating files of 1569214, 1569215 Original log message: Adding full bibliography for 1569214--1569215.cif.	1569215.cif
284012	2023-05-26	cif/ Adding structures of 1569214, 1569215 via cif-deposit CGI script.	1569215.cif