Crystallography Open Database

Information card for entry 2244191

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Structure parameters

Chemical name	2-{5-(Bromomethyl)-3-[(1,3-dioxoisoindolin-2-yl)methyl]-2,4,6-triethylbenzyl}isoindoline-1,3-dione
Formula	C31 H29 Br N2 O4
Calculated formula	C31 H29 Br N2 O4
SMILES	BrCc1c(c(c(c(c1CC)CN1C(=O)c2ccccc2C1=O)CC)CN1C(=O)c2ccccc2C1=O)CC
Title of publication	Crystal structures of 2-[3,5-bis(bromomethyl)-2,4,6-triethylbenzyl]isoindoline-1,3-dione and 2-{5-(bromomethyl)-3-[(1,3-dioxoisoindolin-2-yl)methyl]-2,4,6-triethylbenzyl}isoindoline-1,3-dione
Authors of publication	Stapf, Manuel; Leibiger, Betty; Schwarzer, Anke; Mazik, Monika
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	9
Pages of publication	919 - 923
a	12.899 ± 0.002 Å
b	12.9748 ± 0.0015 Å
c	16.763 ± 0.003 Å
α	90°
β	109.168 ± 0.013°
γ	90°
Cell volume	2650 ± 0.7 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0953
Residual factor for significantly intense reflections	0.056
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1288
Goodness-of-fit parameter for all reflections included in the refinement	1.118
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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