Crystallography Open Database

Information card for entry 1560842

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Structure parameters

Formula	C18 H24 O7 S
Calculated formula	C18 H24 O7 S
SMILES	S(=O)(=O)(c1ccc([C@H]2O[C@@H]3OC(O[C@@H]3[C@H]3OC(O[C@@H]23)(C)C)(C)C)cc1)C
Title of publication	Photoactive Electron Donor-Acceptor Complex Platform for Ni-Mediated C(sp3)–C(sp2) Bond Formation
Authors of publication	Kammer, Lisa Marie; Badir, Shorouk O.; Hu, Ren-Ming; Molander, Gary A.
Journal of publication	Chemical Science
Year of publication	2021
a	13.1341 ± 0.0002 Å
b	5.5371 ± 0.0001 Å
c	15.0402 ± 0.0003 Å
α	90°
β	113.768 ± 0.002°
γ	90°
Cell volume	1001.03 ± 0.03 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.028
Weighted residual factors for significantly intense reflections	0.0702
Weighted residual factors for all reflections included in the refinement	0.0704
Goodness-of-fit parameter for all reflections included in the refinement	1.049
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301787 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/56 Each referenced PubChem compound corresponds to the full crystal structure.	1560842.cif
262779	2021-03-06	cif/ Adding structures of 1560842 via cif-deposit CGI script.	1560842.cif