Crystallography Open Database

Information card for entry 2243751

Preview

Coordinates	2243751.cif
Structure factors	2243751.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	2-Benzyl-4,5-dibromo-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1<i>H</i>-isoindol-1-one
Formula	C15 H15 Br2 N O2
Calculated formula	C15 H15 Br2 N O2
SMILES	[C@@H]1([C@@H]([C@@H]2C[C@@H]3[C@@]1(CN(C3=O)Cc1ccccc1)O2)Br)Br.[C@H]1([C@H]([C@H]2C[C@H]3[C@]1(CN(C3=O)Cc1ccccc1)O2)Br)Br
Title of publication	Crystal structure and Hirshfeld surface analysis of 2-benzyl-4,5-dibromo-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1<i>H</i>-isoindol-1-one
Authors of publication	Mertsalov, Dmitriy F.; Zaytsev, Vladimir P.; Pokazeev, Kuzma M.; Grigoriev, Mikhail S.; Bachinsky, Alexander V.; Çelikesir, Sevim Türktekin; Akkurt, Mehmet; Mlowe, Sixberth
Journal of publication	Acta Crystallographica Section E
Year of publication	2021
Journal volume	77
Journal issue	3
Pages of publication	255 - 259
a	17.4839 ± 0.0005 Å
b	8.2993 ± 0.0003 Å
c	21.512 ± 0.0007 Å
α	90°
β	106.115 ± 0.002°
γ	90°
Cell volume	2998.83 ± 0.17 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.1029
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.0772
Weighted residual factors for all reflections included in the refinement	0.0912
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
261941 (current)	2021-02-13	cif/ hkl/ Adding structures of 2243751 via cif-deposit CGI script.	2243751.cif 2243751.hkl