Crystallography Open Database

Information card for entry 1543065

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Structure parameters

Chemical name	(1<i>R</i>,2<i>R</i>)-8-Bromo-1-[(<i>E</i>)-2-(4-bromophenyl)ethenyl]-2-nitro-1,2-dihydronaphtho[2,1-<i>b</i>]furan
Formula	C20 H13 Br2 N O3
Calculated formula	C20 H13 Br2 N O3
SMILES	Brc1ccc2c(c1)c1c(O[C@@H](N(=O)=O)[C@@H]1/C=C/c1ccc(Br)cc1)cc2
Title of publication	(1<i>R</i>,2<i>R</i>)-8-Bromo-1-[(<i>E</i>)-2-(4-bromophenyl)ethenyl]-2-nitro-1,2-dihydronaphtho[2,1-<i>b</i>]furan
Authors of publication	Fang, Xiaoqin; Wang, Yifeng
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	4
Pages of publication	x160515
a	9.4796 ± 0.0015 Å
b	7.155 ± 0.0012 Å
c	13.651 ± 0.002 Å
α	90°
β	90.968 ± 0.004°
γ	90°
Cell volume	925.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0518
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0885
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	0.972
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543065.cif 1543065.hkl
182000	2016-04-09	cif/ hkl/ Adding structures of 1543065 via cif-deposit CGI script.	1543065.cif 1543065.hkl