Crystallography Open Database

Information card for entry 4032985

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Structure parameters

Formula	C10 H12 O2
Calculated formula	C10 H12 O2
SMILES	O[C@]1(C[C@H](O)c2ccccc12)C
Title of publication	One-Pot Asymmetric Synthesis of Alkylidene 1-Alkylindan-1-ols Using Brønsted Acid and Palladium Catalysis.
Authors of publication	Faggyas, Réka J; Calder, Ewen D. D.; Wilson, Claire; Sutherland, Andrew
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	21
Pages of publication	11585 - 11593
a	11.1863 ± 0.0005 Å
b	11.1863 ± 0.0005 Å
c	6.106 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	661.7 ± 0.05 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.028
Residual factor for significantly intense reflections	0.0276
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.07
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4032985.cif
202751	2017-11-07	cif/ Updating files of 4032985, 4032986 Original log message: Adding full bibliography for 4032985--4032986.cif.	4032985.cif
202029	2017-10-17	cif/ Adding structures of 4032985 via cif-deposit CGI script.	4032985.cif