Crystallography Open Database

Information card for entry 8105571

Preview

Coordinates	8105571.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H31 N5 O2
Calculated formula	C32 H31 N5 O2
SMILES	O1c2c(C3(N(/N=C/c4ncccc4)C(=O)c4c3cccc4)c3cc(c(NCC)cc13)C)cc(c(NCC)c2)C
Title of publication	Crystal structure of (E)-3′,6′-bis(ethylamino)-2′,7′-dimethyl-2-((pyridin-2-ylmethylene)amino)spiro[isoindoline-1,9′-xanthen]-3-one, C32H31N5O2
Authors of publication	Yuan, Juan; Cheng, Di
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2018
Journal volume	234
Journal issue	1
Pages of publication	149 - 151
a	9.9226 ± 0.0004 Å
b	11.1446 ± 0.0007 Å
c	12.6719 ± 0.0006 Å
α	90.693 ± 0.004°
β	109.858 ± 0.004°
γ	95.382 ± 0.004°
Cell volume	1310.72 ± 0.12 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 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	0.0535
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1369
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
276426 (current)	2022-06-30	cif/ Adding structures of 8105571 via cif-deposit CGI script.	8105571.cif