Crystallography Open Database

Information card for entry 7117055

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Structure parameters

Chemical name	(E)-5-(2,2-Dimethylpropylidene)-10,11-dihydro-3-methyl-5H-dibenzo[a,d]cycloheptene
Formula	C21 H24
Calculated formula	C21 H24
SMILES	c1c2/C(=C/C(C)(C)C)c3ccccc3CCc2ccc1C
Title of publication	Construction of dibenzo-fused seven- to nine-membered carbocycles via Bronsted acid-promoted intramolecular Friedel-Crafts-type alkenylation
Authors of publication	Takashi Otani; Kanako Ueki; Kinryo Cho; Kan Kanai; Kotaro Tateno; Takao Saito
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	7895
a	5.881 ± 0.005 Å
b	16.344 ± 0.013 Å
c	17.969 ± 0.014 Å
α	90°
β	95.555 ± 0.01°
γ	90°
Cell volume	1719 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	2
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	0.0971
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1667
Weighted residual factors for all reflections included in the refinement	0.1912
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7117055.cif
180284	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/70.	7117055.cif
135381	2015-04-27	cif/ Adding structures of 7117054, 7117055 via cif-deposit CGI script.	7117055.cif