Crystallography Open Database

Information card for entry 8104932

Preview

Coordinates	8104932.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H29 N3 O7
Calculated formula	C31 H29 N3 O7
SMILES	Oc1ccc2c(Oc3cc(O)ccc3C32N(/N=C/c2[nH]c(c(c2C)C(=O)OCC)C)C(=O)c2c3cccc2)c1.OC
Title of publication	Crystal structure of (E)-2-(4-ethoxycarbonyl-3,5-dimethyl-2-(pyrrole-2-ylmethyleneamino)-3′,6′-dihydroxylspiro[isoindoline-1,9′-xanthen]-3-one-methanol (1/1), C31H29N3O7
Authors of publication	Zhang, Ling; 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	239 - 241
a	13.628 ± 0.0014 Å
b	14.4801 ± 0.0015 Å
c	14.4962 ± 0.0015 Å
α	90°
β	97.586 ± 0.002°
γ	90°
Cell volume	2835.6 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.088
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.136
Weighted residual factors for all reflections included in the refinement	0.1569
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
274086 (current)	2022-03-29	cif/ Adding structures of 8104932 via cif-deposit CGI script.	8104932.cif