Crystallography Open Database

Information card for entry 1558871

Preview

Coordinates	1558871.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H66 O12 Pd3
Calculated formula	C36 H66 O12 Pd3
SMILES	[Pd]123[O]=C(CC(C)(C)C)O[Pd]4([O]=C(CC(C)(C)C)O[Pd]([O]=C(O3)CC(C)(C)C)([O]=C(O4)CC(C)(C)C)OC(CC(C)(C)C)=[O]1)[O]=C(O2)CC(C)(C)C
Title of publication	A Direct Route to Six and Seven Membered Lactones via γγ-C(sp3)-H Activation: A Simple Protocol to Build Molecular Complexity
Authors of publication	Das, Jayabrata; Dolui, Pravas; Ali, Wajid; Biswas, Jyoti Prasad; Chandrashekar, Hediyala B.; Prakash, Gaurav; Maiti, Debabrata
Journal of publication	Chemical Science
Year of publication	2020
a	11.4234 ± 0.0004 Å
b	12.9659 ± 0.0005 Å
c	15.7183 ± 0.0006 Å
α	90.714 ± 0.003°
β	97.035 ± 0.003°
γ	107.564 ± 0.004°
Cell volume	2199.86 ± 0.15 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0437
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.067
Weighted residual factors for all reflections included in the refinement	0.0736
Goodness-of-fit parameter for all reflections included in the refinement	1.036
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276143 (current)	2022-06-22	cif/1 Fixing Z values and formulae	1558871.cif
255461	2020-08-20	cif/ Adding structures of 1558870, 1558871 via cif-deposit CGI script.	1558871.cif