Crystallography Open Database

Information card for entry 7128465

Preview

Coordinates	7128465.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 O2
Calculated formula	C25 H18 O2
SMILES	c1(ccc2ccccc2c1)C1=CC1(C(=O)OC)c1cccc2ccccc12
Title of publication	Borane catalysed cyclopropenation of arylacetylenes.
Authors of publication	Stefkova, Katarina; Heard, Matthew J.; Dasgupta, Ayan; Melen, Rebecca L.
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	55
Pages of publication	6736 - 6739
a	26.0464 ± 0.0011 Å
b	18.2137 ± 0.0008 Å
c	7.6051 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3607.9 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0804
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1171
Weighted residual factors for all reflections included in the refinement	0.1409
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
268510 (current)	2021-09-06	cif/ Updating files of 7128464, 7128465 Original log message: Adding full bibliography for 7128464--7128465.cif.	7128465.cif
266275	2021-06-09	cif/ Adding structures of 7128464, 7128465 via cif-deposit CGI script.	7128465.cif