Crystallography Open Database

Information card for entry 8106639

Preview

Coordinates	8106639.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 N3 O2
Calculated formula	C28 H29 N3 O2
SMILES	O=C1N(Cc2ccc(CCN3CCN(Cc4ccccc4)CC3)cc2)C(=O)c2c1cccc2
Title of publication	Crystal structure of 2-(4-(2-(4-benzylpiperazin-1-yl)ethyl)benzyl)isoindoline-1,3-dione, C28H29N3O2
Authors of publication	Wang, Yujuan; Tao, Li; Cui, Suzhen; Liang, Zhu; Shi, Maojian; Zhou, Jinhui
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2017
Journal volume	232
Journal issue	4
Pages of publication	675 - 676
a	6.7598 ± 0.0009 Å
b	10.1294 ± 0.0013 Å
c	18.386 ± 0.003 Å
α	78.536 ± 0.007°
β	83.758 ± 0.008°
γ	76.55 ± 0.008°
Cell volume	1197.4 ± 0.3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0743
Residual factor for significantly intense reflections	0.0492
Weighted residual factors for significantly intense reflections	0.1256
Weighted residual factors for all reflections included in the refinement	0.1473
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
280703 (current)	2023-01-31	cif/ Adding structures of 8106639 via cif-deposit CGI script.	8106639.cif