Crystallography Open Database

Information card for entry 4033308

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Structure parameters

Formula	C27 H22 O4
Calculated formula	C27 H22 O4
SMILES	Oc1c2c3c(cc1)ccc(O)c3C(C(=C2)C=O)c1c2ccccc2ccc1.O=C(C)C
Title of publication	Aminocatalyzed Synthesis of Enantioenriched Phenalene Skeletons through a Friedel-Crafts/Cyclization Strategy.
Authors of publication	Giardinetti, Maxime; Marrot, Jérôme; Greck, Christine; Moreau, Xavier; Coeffard, Vincent
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	2
Pages of publication	1019 - 1025
a	10.6428 ± 0.0006 Å
b	14.8657 ± 0.0009 Å
c	13.7911 ± 0.0008 Å
α	90°
β	107.109 ± 0.002°
γ	90°
Cell volume	2085.4 ± 0.2 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0542
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.1237
Weighted residual factors for all reflections included in the refinement	0.1374
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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
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.	4033308.cif
227555	2019-11-12	cif/ Updating files of 4033308 Original log message: Adding full bibliography for 4033308.cif.	4033308.cif
204726	2018-01-05	cif/ Adding structures of 4033308 via cif-deposit CGI script.	4033308.cif