Crystallography Open Database

Information card for entry 8105012

Preview

Coordinates	8105012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 N3 O2
Calculated formula	C27 H27 N3 O2
SMILES	O=C1N(C(=O)c2c1cccc2)Cc1cc(ccc1)CCN1CCN(c2ccccc2)CC1
Title of publication	Crystal structure of 2-(3-(2-(4-phenylpiperazin-1-yl)ethyl)benzyl)isoindoline-1,3-dione, C27H27N3O2
Authors of publication	Feng, Aiqing; Lv, Bin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2019
Journal volume	235
Journal issue	1
Pages of publication	49 - 51
a	6.9263 ± 0.0004 Å
b	10.0832 ± 0.0007 Å
c	17.3531 ± 0.001 Å
α	75.708 ± 0.005°
β	87.142 ± 0.005°
γ	74.935 ± 0.006°
Cell volume	1133.92 ± 0.13 Å³
Cell temperature	289.36 ± 0.1 K
Ambient diffraction temperature	289.36 ± 0.1 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	0.08
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1488
Weighted residual factors for all reflections included in the refinement	0.1661
Goodness-of-fit parameter for all reflections included in the refinement	1.0262
Diffraction radiation probe	x-ray
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
274314 (current)	2022-04-04	cif/ Adding structures of 8105012 via cif-deposit CGI script.	8105012.cif