Crystallography Open Database

Information card for entry 4132368

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Structure parameters

Formula	C16 H16 O2
Calculated formula	C16 H16 O2
SMILES	c12ccccc1[C@@H]1C=C(C(=O)C)C[C@H]3[C@]21OCC3.c12ccccc1[C@H]1C=C(C(=O)C)C[C@@H]3[C@@]21OCC3
Title of publication	Dearomative Cascade Photocatalysis: Divergent Synthesis through Catalyst Selective Energy Transfer.
Authors of publication	James, Michael J.; Schwarz, Jonas Luca; Strieth-Kalthoff, Felix; Wibbeling, Birgit; Glorius, Frank
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	28
Pages of publication	8624 - 8628
a	10.1733 ± 0.0002 Å
b	9.2676 ± 0.0002 Å
c	26.9341 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	2539.4 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0621
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1053
Weighted residual factors for all reflections included in the refinement	0.1151
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4132368.cif
242351	2019-11-26	cif/ Adding structures of 4132367, 4132368 via cif-deposit CGI script.	4132368.cif