Crystallography Open Database

Information card for entry 4030932

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Structure parameters

Formula	C16 H14 O3
Calculated formula	C16 H14 O3
SMILES	O1c2ccccc2CC[C@@]21Oc1c([C@@H]2O)cccc1
Title of publication	Enantioselective Syntheses of Spiroketals via a Tandem Reaction of Cu(I) -Catalyzed Cycloetherification and H-Bond-induced [4 + 2] Cyclization.
Authors of publication	Tian, Tian; Li, Liqi; Xue, Jijun; Zhang, Jie; Li, Ying
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Pages of publication	150407100357003
a	11.5731 ± 0.0004 Å
b	20.5327 ± 0.0008 Å
c	38.4094 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	9127.1 ± 0.6 Å³
Cell temperature	297.1 ± 0.4 K
Ambient diffraction temperature	297.1 ± 0.4 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	0.1155
Residual factor for significantly intense reflections	0.0624
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.1285
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
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.	4030932.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.	4030932.cif
135120	2015-04-08	cif/ Adding structures of 4030932 via cif-deposit CGI script.	4030932.cif