Crystallography Open Database

Information card for entry 4123688

Preview

Coordinates	4123688.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H26 N2 O3
Calculated formula	C25 H26 N2 O3
SMILES	O=C([C@@]1([C@H]2c3n(ccc3)CC2=C(C1)C(=O)OCc1ccccc1)C#N)CCCCC.O=C([C@]1([C@@H]2c3n(ccc3)CC2=C(C1)C(=O)OCc1ccccc1)C#N)CCCCC
Title of publication	Phosphine-Catalyzed Addition/Cycloaddition Domino Reactions of β'-Acetoxy Allenoate: Highly Stereoselective Access to 2-Oxabicyclo[3.3.1]nonane and Cyclopenta[a]pyrrolizine.
Authors of publication	Gu, Yiting; Hu, Pengfei; Ni, Chunjie; Tong, Xiaofeng
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	19
Pages of publication	6400 - 6406
a	9.5684 ± 0.0003 Å
b	14.1184 ± 0.0005 Å
c	33.0217 ± 0.001 Å
α	102.271 ± 0.002°
β	92.338 ± 0.002°
γ	90.158 ± 0.002°
Cell volume	4355.1 ± 0.2 Å³
Cell temperature	296.15 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1031
Residual factor for significantly intense reflections	0.0828
Weighted residual factors for significantly intense reflections	0.2363
Weighted residual factors for all reflections included in the refinement	0.2713
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
138255 (current)	2015-06-05	cif/ Updating files of 4123688, 4123689 Original log message: Adding full bibliography for 4123688--4123689.cif.	4123688.cif
136810	2015-05-18	cif/ Adding structures of 4123688 via cif-deposit CGI script.	4123688.cif