Crystallography Open Database

Information card for entry 8104938

Preview

Coordinates	8104938.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H25 N3 O6
Calculated formula	C27 H25 N3 O6
SMILES	N1(/N=C/c2[nH]ccc2)C2(c3ccc(cc3Oc3cc(ccc23)O)O)c2ccccc2C1=O.CO.CO
Title of publication	Crystal structure of (E)-2-(((1H-pyrrol-2-yl)methylene)amino)-3′,6′-dihydroxyspiro[isoindoline-1,9′-xanthen]-3-one — methanol (1/2), C27H25N3O6
Authors of publication	Song, Yu-Fei; Wu, Wei-Na; Wang, Yuan
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2021
Journal volume	236
Journal issue	1
Pages of publication	257 - 258
a	10.591 ± 0.005 Å
b	10.833 ± 0.005 Å
c	12.503 ± 0.006 Å
α	73.69 ± 0.007°
β	88.569 ± 0.007°
γ	60.856 ± 0.006°
Cell volume	1191.7 ± 1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0884
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.1483
Weighted residual factors for all reflections included in the refinement	0.1716
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
274101 (current)	2022-03-30	cif/ Adding structures of 8104938 via cif-deposit CGI script.	8104938.cif