Crystallography Open Database

Information card for entry 1555341

Preview

Coordinates	1555341.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H22 O
Calculated formula	C79 H22 O
SMILES	C12=C3[C@]4(c5c6c7c8c9c%10c%11c%12c%13c%14c%10c(c%10c4c1c1c(c%14%10)c4c%10c1c1c%14c%15c(c%16[C@]%173[C@]6(c3c6c7c7c%18c%19c%20c%21c(c%12c(c%12c%21c(c%14c%10%12)c%10c%15c(c(c6%18)c%20%10)c%163)c%134)c%19c%11c97)[C@@H](C(=O)[C@@H]%17C)C)[C@@]21Cc1ccccc1)c58)Cc1ccccc1.C12=C3[C@@]4(c5c6c7c8c9c%10c%11c%12c%13c%14c%10c(c%10c4c1c1c(c%14%10)c4c%10c1c1c%14c%15c(c%16[C@@]%173[C@@]6(c3c6c7c7c%18c%19c%20c%21c(c%12c(c%12c%21c(c%14c%10%12)c%10c%15c(c(c6%18)c%20%10)c%163)c%134)c%19c%11c97)[C@H](C(=O)[C@H]%17C)C)[C@]21Cc1ccccc1)c58)Cc1ccccc1
Title of publication	Base-Promoted Consecutive Enolate Addition Reaction of [60]Fullerene with Ketones.
Authors of publication	Chen, Si; Li, Zong-Jun; Li, Shu-Hui; Gao, Xiang
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	21
Pages of publication	5192 - 5195
a	9.9134 ± 0.0007 Å
b	14.8425 ± 0.001 Å
c	17.0648 ± 0.0012 Å
α	67.983 ± 0.001°
β	89.643 ± 0.001°
γ	77.467 ± 0.001°
Cell volume	2264.5 ± 0.3 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1288
Residual factor for significantly intense reflections	0.0702
Weighted residual factors for significantly intense reflections	0.1675
Weighted residual factors for all reflections included in the refinement	0.1969
Goodness-of-fit parameter for all reflections included in the refinement	0.968
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
238515 (current)	2019-11-24	cif/ Adding structures of 1555341 via cif-deposit CGI script.	1555341.cif