Crystallography Open Database

Information card for entry 4122833

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Structure parameters

Formula	C21 H18 O2
Calculated formula	C21 H18 O2
SMILES	O(c1ccc([C@H]2Oc3c([C@H]2c2ccccc2)cccc3)cc1)C
Title of publication	Enantioselective intramolecular C-h insertion reactions of donor-donor metal carbenoids.
Authors of publication	Soldi, Cristian; Lamb, Kellan N.; Squitieri, Richard A.; González-López, Marcos; Di Maso, Michael J.; Shaw, Jared T.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	43
Pages of publication	15142 - 15145
a	5.7265 ± 0.0002 Å
b	12.1931 ± 0.0003 Å
c	22.4695 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1568.91 ± 0.08 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90.15 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0362
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4122833.cif
179030	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28.	4122833.cif
127062	2014-11-12	cif/ Updating files of 4122833 Original log message: Adding full bibliography for 4122833.cif.	4122833.cif
125695	2014-10-22	cif/ Adding structures of 4122833 via cif-deposit CGI script.	4122833.cif