Crystallography Open Database

Information card for entry 1545143

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Structure parameters

Formula	C31 H28 O2
Calculated formula	C31 H28 O2
SMILES	O[C@]1([C@H](OCC(=C1c1ccccc1)c1ccccc1)CCc1ccccc1)c1ccccc1
Title of publication	Rhodium(i)-catalyzed stereoselective [4+2] cycloaddition of oxetanols with alkynes through C(sp(3))-C(sp(3)) bond cleavage.
Authors of publication	Guo, Rui; Zheng, Xinxin; Zhang, Dayong; Zhang, Guozhu
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	4
Pages of publication	3002 - 3006
a	5.8387 ± 0.0001 Å
b	15.6232 ± 0.0003 Å
c	25.7309 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2347.15 ± 0.08 Å³
Cell temperature	130 K
Ambient diffraction temperature	130 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0445
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0928
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545143.cif
196343	2017-05-06	cif/ Updating files of 1545143, 1545144 Original log message: Adding full bibliography for 1545143--1545144.cif.	1545143.cif
195012	2017-04-05	cif/ Updating files of 1545143, 1545144 Original log message: Adding full bibliography for 1545143--1545144.cif.	1545143.cif
190868	2017-01-24	cif/ Adding structures of 1545143, 1545144 via cif-deposit CGI script.	1545143.cif