Crystallography Open Database

Information card for entry 1555123

Preview

Coordinates	1555123.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H24 O
Calculated formula	C25 H24 O
SMILES	O(c1ccc([C@H]2C(c3ccccc3)(c3ccccc3)[C@H]2CC=C)cc1)C.O(c1ccc([C@@H]2C(c3ccccc3)(c3ccccc3)[C@@H]2CC=C)cc1)C
Title of publication	Highly convergent modular access to poly-carbon substituted cyclopropanes via Cu(i)-catalyzed three-component cyclopropene carboallylation
Authors of publication	Li, Hexin; Zhang, Mengru; Mehfooz, Haroon; Zhu, Dongxia; Zhao, Jinbo; Zhang, Qian
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	19
Pages of publication	3387
a	10.22 ± 0.002 Å
b	9.55 ± 0.002 Å
c	20.071 ± 0.005 Å
α	90°
β	93.737 ± 0.013°
γ	90°
Cell volume	1954.8 ± 0.7 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 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	0.0749
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1446
Weighted residual factors for all reflections included in the refinement	0.153
Goodness-of-fit parameter for all reflections included in the refinement	1.081
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238334 (current)	2019-11-24	cif/ Adding structures of 1555123 via cif-deposit CGI script.	1555123.cif