Crystallography Open Database

Information card for entry 7155859

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Structure parameters

Chemical name	(2S,4R)-2-methyl-4-(p-tolyl)-1,4-dihydro-2H-benzo-[f]isochromene (cis-(±)-2eD)
Formula	C21 H20 O
Calculated formula	C21 H20 O
SMILES	O1[C@H](Cc2c([C@H]1c1ccc(cc1)C)ccc1ccccc21)C.O1[C@@H](Cc2c([C@@H]1c1ccc(cc1)C)ccc1ccccc21)C
Title of publication	Electronic effects on a one-pot aromatization cascade involving alkynyl-Prins cyclization, Friedel–Crafts alkylation and dehydration to tricyclic benzo[f]isochromenes
Authors of publication	Hinkle, Robert J.; Chen, Yuzhou; Nofi, Colleen P.; Lewis, Shane E.
Journal of publication	Org. Biomol. Chem.
Year of publication	2017
a	18.1842 ± 0.0002 Å
b	8.9542 ± 0.0001 Å
c	20.2236 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	3292.91 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0488
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.1157
Weighted residual factors for all reflections included in the refinement	0.1246
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7155859.cif
200117	2017-09-02	cif/ Adding structures of 7155858, 7155859 via cif-deposit CGI script.	7155859.cif