Crystallography Open Database

Information card for entry 4030930

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Structure parameters

Formula	C23 H16 O
Calculated formula	C23 H16 O
SMILES	c12ccccc1C(=C[C@@H](C#Cc1ccccc1)O2)c1ccccc1
Title of publication	Enantioselective Copper-Catalyzed Alkynylation of Benzopyranyl Oxocarbenium Ions
Authors of publication	Srinivas, Harathi D.; Maity, Prantik; Yap, Glenn P. A.; Watson, Mary P.
Journal of publication	The Journal of Organic Chemistry
Year of publication	2015
Pages of publication	150407082540000
a	9.0936 ± 0.0002 Å
b	7.4943 ± 0.0001 Å
c	11.9251 ± 0.0002 Å
α	90°
β	95.444 ± 0.001°
γ	90°
Cell volume	809.03 ± 0.02 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0264
Residual factor for significantly intense reflections	0.0259
Weighted residual factors for significantly intense reflections	0.0672
Weighted residual factors for all reflections included in the refinement	0.0676
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	4030930.cif
178488	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/09.	4030930.cif
135118	2015-04-08	cif/ Adding structures of 4030930 via cif-deposit CGI script.	4030930.cif