Crystallography Open Database

Information card for entry 1503079

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Structure parameters

Formula	C16 H22 O
Calculated formula	C16 H22 O
SMILES	c1(O)cccc2C([C@H]3CC[C@@H](C[C@@H]3c12)C)(C)C
Title of publication	Synthesis of substituted chromanones: an organocatalytic aldol/oxa-Michael reaction.
Authors of publication	Butler, Jeffrey D.; Conrad, Wayne E.; Lodewyk, Michael W.; Fettinger, James C.; Tantillo, Dean J.; Kurth, Mark J.
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	15
Pages of publication	3410 - 3413
a	6.4749 ± 0.0002 Å
b	8.5245 ± 0.0002 Å
c	23.9058 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	1319.49 ± 0.06 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 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	0.0336
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.09
Weighted residual factors for all reflections included in the refinement	0.09
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503079.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1503079.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503079.cif
36994	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503078, 1503079 via cif-deposit CGI script.	1503079.cif