Crystallography Open Database

Information card for entry 4120167

4120166 << 4120167 >> 4120168

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Structure parameters

Formula	C17 H16 O2
Calculated formula	C17 H16 O2
SMILES	O1C(=O)C[C@@H]([C@H](c2c1cccc2)C)c1ccccc1
Title of publication	A Dual Lewis Base Activation Strategy for Enantioselective Carbene-Catalyzed Annulations
Authors of publication	Javier Izquierdo; Ane Orue; Karl A. Scheidt
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	10634 - 10637
a	5.9141 ± 0.0003 Å
b	12.8128 ± 0.0006 Å
c	17.2988 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1310.84 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	99.99 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	0.0237
Residual factor for significantly intense reflections	0.0218
Weighted residual factors for significantly intense reflections	0.0645
Weighted residual factors for all reflections included in the refinement	0.0781
Goodness-of-fit parameter for all reflections included in the refinement	1.233
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.	4120167.cif
178978	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 4/12/01.	4120167.cif
105809	2014-03-13	cif/ Adding structures of 4120167 via cif-deposit CGI script.	4120167.cif