Crystallography Open Database

Information card for entry 4517696

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Structure parameters

Formula	C25 H44 O3
Calculated formula	C25 H44 O3
SMILES	O[C@@H]1CC[C@]2([C@@H](C1)CC[C@@H]1[C@@H]2C[C@H](OC)[C@]2([C@H]1CC[C@@H]2[C@H](C)CCCO)C)C
Title of publication	Selectivity and Mechanism of Iridium-Catalyzed Cyclohexyl Methyl Ether Cleavage
Authors of publication	Fast, Caleb D.; Jones, Caleb A. H.; Schley, Nathan D.
Journal of publication	ACS Catalysis
Year of publication	2020
Pages of publication	6450 - 6456
a	12.21766 ± 0.00011 Å
b	7.39922 ± 0.00009 Å
c	12.74257 ± 0.00013 Å
α	90°
β	95.6028 ± 0.0009°
γ	90°
Cell volume	1146.44 ± 0.02 Å³
Cell temperature	99.98 ± 0.1 K
Ambient diffraction temperature	99.98 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0345
Residual factor for significantly intense reflections	0.0321
Weighted residual factors for significantly intense reflections	0.0807
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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
301843 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure.	4517696.cif
257047	2020-10-04	cif/ Updating files of 4517689, 4517690, 4517691, 4517692, 4517693, 4517694, 4517695, 4517696, 4517697, 4517698, 4517699, 4517700, 4517701, 4517702 Original log message: Adding full bibliography for 4517689--4517702.cif.	4517696.cif
252353	2020-05-27	cif/ Adding structures of 4517689, 4517690, 4517691, 4517692, 4517693, 4517694, 4517695, 4517696, 4517697, 4517698, 4517699, 4517700, 4517701, 4517702 via cif-deposit CGI script.	4517696.cif