Crystallography Open Database

Information card for entry 1555901

Preview

Coordinates	1555901.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H32
Calculated formula	C30 H32
SMILES	C1(=C(C(=C[C@@H](C[C@H]1CC)Cc1ccccc1)c1ccccc1)c1ccccc1)CC.C1(=C(C(=C[C@H](C[C@@H]1CC)Cc1ccccc1)c1ccccc1)c1ccccc1)CC
Title of publication	Formation of Seven-Membered Carbocycles via 7-endo Mode Cyclization of Lithioheptatrienes.
Authors of publication	Kanno, Ken-Ichiro; Igarashi, Eri; Mizukami, Yuki; Nakajima, Kiyohiko; Song, Zhiyi; Takahashi, Tamotsu
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	24
Pages of publication	6217 - 6219
a	8.9306 ± 0.0005 Å
b	9.8068 ± 0.0005 Å
c	14.0936 ± 0.0008 Å
α	74.745 ± 0.002°
β	85.237 ± 0.002°
γ	87.353 ± 0.002°
Cell volume	1186.34 ± 0.11 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.0504
Weighted residual factors for significantly intense reflections	0.1173
Weighted residual factors for all reflections included in the refinement	0.1293
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
239227 (current)	2019-11-24	cif/ Adding structures of 1555901 via cif-deposit CGI script.	1555901.cif