Crystallography Open Database

Information card for entry 4517547

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Structure parameters

Formula	C17 H22 O2
Calculated formula	C17 H22 O2
SMILES	Oc1cc2C(=O)[C@H](CCc2cc1)CC1CCCCC1
Title of publication	Light-Mediated Asymmetric Aliphatic C–H Alkylation with Hydrogen Atom Transfer Catalyst and Chiral Phosphoric Acid
Authors of publication	Dai, Zhen-Yao; Nong, Zhong-Sheng; Wang, Pu-Sheng
Journal of publication	ACS Catalysis
Year of publication	2020
Journal volume	10
Journal issue	8
Pages of publication	4786 - 4790
a	15.249 ± 0.0008 Å
b	6.1775 ± 0.0003 Å
c	16.2653 ± 0.0009 Å
α	90°
β	113.939 ± 0.002°
γ	90°
Cell volume	1400.4 ± 0.13 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 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	0.0877
Residual factor for significantly intense reflections	0.0652
Weighted residual factors for significantly intense reflections	0.1546
Weighted residual factors for all reflections included in the refinement	0.1739
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
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.	4517547.cif
256990	2020-10-04	cif/ Updating files of 4517547 Original log message: Adding full bibliography for 4517547.cif.	4517547.cif
251421	2020-05-04	cif/ Updating files of 4517547 Original log message: Adding full bibliography for 4517547.cif.	4517547.cif
250401	2020-04-07	cif/ Adding structures of 4517547 via cif-deposit CGI script.	4517547.cif