Crystallography Open Database

Information card for entry 2243747

Preview

Coordinates	2243747.cif
Structure factors	2243747.hkl
Original IUCr paper	HTML

Structure parameters

Common name	4,5-Dibromo-6-methyl-2-phenyl-2,3,3a,4,5,6,7,7a-octahydro-3a,6-epoxy-1<i>H</i>-isoindol-1-one
Chemical name	8,9-Dibromo-7-methyl-3-phenyl-10-oxa-3-azatricyclo[5.2.1.0^1,5^]decan-4-one
Formula	C15 H15 Br2 N O2
Calculated formula	C15 H15 Br2 N O2
Title of publication	Crystal structure and Hirshfeld surface analysis of 4,5-dibromo-6-methyl-2-phenyl-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.; Nadirova, Maryana A.; Chervyakova, Lala V.; Grigoriev, Mikhail S.; Shelukho, Evgeniya R.; 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	237 - 241
a	6.8064 ± 0.0002 Å
b	9.5045 ± 0.0002 Å
c	11.9482 ± 0.0003 Å
α	79.551 ± 0.001°
β	87.82 ± 0.001°
γ	77.083 ± 0.001°
Cell volume	740.89 ± 0.03 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0358
Residual factor for significantly intense reflections	0.0245
Weighted residual factors for significantly intense reflections	0.0562
Weighted residual factors for all reflections included in the refinement	0.0593
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
261867 (current)	2021-02-10	cif/ hkl/ Adding structures of 2243747 via cif-deposit CGI script.	2243747.cif 2243747.hkl