Crystallography Open Database

Information card for entry 2021934

2021933 << 2021934 >> 2021935

Preview

Structure parameters

Chemical name	(3a<i>R</i>,4<i>S</i>,7<i>R</i>,7a<i>S</i>)-2-(4-Nitrophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxy-1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione
Formula	C14 H10 N2 O5
Calculated formula	C14 H10 N2 O5
SMILES	[C@@H]12[C@H]3[C@@H]([C@@H](C=C1)O2)C(=O)N(C3=O)c1ccc(cc1)N(=O)=O
Title of publication	Structural and theoretical study of four novel norcantharidine derivatives: two new cases of conditional isomorphism
Authors of publication	Tan, Xue-Jie; Liu, Shuai; Hei, Xiao-Ming; Yang, Feng-Cun; He, Peng-Bing; Guo, Feng; Xing, Dian-Xiang
Journal of publication	Acta Crystallographica Section C
Year of publication	2020
Journal volume	76
Journal issue	1
Pages of publication	75 - 86
a	5.285 ± 0.003 Å
b	18.418 ± 0.009 Å
c	6.699 ± 0.003 Å
α	90°
β	100.105 ± 0.007°
γ	90°
Cell volume	642 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.0666
Weighted residual factors for significantly intense reflections	0.1572
Weighted residual factors for all reflections included in the refinement	0.1682
Goodness-of-fit parameter for all reflections included in the refinement	0.965
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
246407 (current)	2020-01-01	cif/ hkl/ Adding structures of 2021933, 2021934, 2021935, 2021936 via cif-deposit CGI script.	2021934.cif 2021934.hkl