Crystallography Open Database

Information card for entry 4517340

Preview

Coordinates	4517340.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H22 N O7 P
Calculated formula	C25 H22 N O7 P
SMILES	P(=O)(Oc1ccccc1)(Oc1ccccc1)[C@H]1[C@H]([C@H](N(=O)=O)CC1=C)c1ccc2OCOc2c1
Title of publication	Palladium-Catalyzed Regio-, Enantio-, and Diastereoselective Asymmetric [3 + 2] Cycloaddition Reactions: Synthesis of Chiral Cyclopentyl Phosphonates
Authors of publication	Trost, Barry M.; Shinde, Anand H.; Wang, Youliang; Zuo, Zhijun; Min, Chang
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	1969 - 1975
a	5.7494 ± 0.0006 Å
b	9.6543 ± 0.001 Å
c	10.4417 ± 0.0011 Å
α	100.704 ± 0.002°
β	91.306 ± 0.002°
γ	94.062 ± 0.002°
Cell volume	567.68 ± 0.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0772
Residual factor for significantly intense reflections	0.0649
Weighted residual factors for significantly intense reflections	0.1898
Weighted residual factors for all reflections included in the refinement	0.2359
Goodness-of-fit parameter for all reflections included in the refinement	1.221
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
257053 (current)	2020-10-04	cif/ Updating files of 4517340 Original log message: Adding full bibliography for 4517340.cif.	4517340.cif
247206	2020-01-25	cif/ Adding structures of 4517340 via cif-deposit CGI script.	4517340.cif