Crystallography Open Database

Information card for entry 4106581

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Structure parameters

Common name	frojb04
Formula	C19 H20 O3
Calculated formula	C19 H20 O3
SMILES	O=C1[C@](O)([C@@]2(C=C1CCc1ccccc1)C=CC(=O)CC2)C.O=C1[C@@](O)([C@]2(C=C1CCc1ccccc1)C=CC(=O)CC2)C
Title of publication	Conjugate Addition-Initiated Nazarov Cyclization
Authors of publication	Joshua L. Brooks; Patrick A. Caruana; Alison J. Frontier
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	12454 - 12457
a	16.29 ± 0.003 Å
b	8.385 ± 0.0013 Å
c	11.2023 ± 0.0018 Å
α	90°
β	92.568 ± 0.003°
γ	90°
Cell volume	1528.6 ± 0.4 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.108
Goodness-of-fit parameter for all reflections included in the refinement	1.022
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4106581.cif
178811	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/65.	4106581.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4106581.cif
53383	2012-04-19	cif/ Adding structures of 4106581 via cif-deposit CGI script.	4106581.cif