Crystallography Open Database

Information card for entry 7127274

Preview

Coordinates	7127274.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 O3
Calculated formula	C22 H18 O3
SMILES	O1C/C(=C2/c3ccccc3C(=O)CC2)/C(=C\c2c(cccc2)C)C1=O
Title of publication	Rhodium-catalyzed cycloisomerization of ester-tethered 1,6-diynes with cyclopropanol moiety leading to tetralone/exocyclic diene hybrid molecules.
Authors of publication	Yasui, Takeshi; Kikuchi, Tomohiro; Yamamoto, Yoshihiko
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	84
Pages of publication	12865 - 12868
a	15.8736 ± 0.0005 Å
b	9.6592 ± 0.0003 Å
c	10.7426 ± 0.0003 Å
α	90°
β	93.45 ± 0.002°
γ	90°
Cell volume	1644.14 ± 0.09 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.1118
Residual factor for significantly intense reflections	0.0773
Weighted residual factors for significantly intense reflections	0.2382
Weighted residual factors for all reflections included in the refinement	0.3302
Goodness-of-fit parameter for all reflections included in the refinement	1.268
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
260701 (current)	2021-01-07	cif/ Updating files of 7127270, 7127271, 7127272, 7127273, 7127274 Original log message: Adding full bibliography for 7127270--7127274.cif.	7127274.cif
256480	2020-09-17	cif/ Adding structures of 7127270, 7127271, 7127272, 7127273, 7127274 via cif-deposit CGI script.	7127274.cif