Crystallography Open Database

Information card for entry 1557414

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Structure parameters

Chemical name	[(1<i>R</i>,3<i>S</i>,4<i>S</i>*)-3-(2-Hydroxybenzoyl)-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-1-yl]methyl 4-nitrobenzoate
Formula	C25 H19 N O7
Calculated formula	C25 H19 N O7
SMILES	O1[C@@]2(C[C@@H]([C@H]1c1ccccc21)C(=O)c1c(O)cccc1)COC(=O)c1ccc(N(=O)=O)cc1.O1[C@]2(C[C@H]([C@@H]1c1ccccc21)C(=O)c1c(O)cccc1)COC(=O)c1ccc(N(=O)=O)cc1
Title of publication	[(1<i>R</i>,3<i>S</i>,4<i>S</i>*)-3-(2-Hydroxybenzoyl)-1,2,3,4-tetrahydro-1,4-epoxynaphthalen-1-yl]methyl 4-nitrobenzoate
Authors of publication	Lough, Alan J.; Ho, Angel; Tam, William
Journal of publication	IUCrData
Year of publication	2020
Journal volume	5
Journal issue	2
Pages of publication	x200265
a	14.7455 ± 0.001 Å
b	11.9504 ± 0.0008 Å
c	11.9649 ± 0.0008 Å
α	90°
β	101.898 ± 0.002°
γ	90°
Cell volume	2063.1 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0617
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0821
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.011
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
248571 (current)	2020-02-29	cif/ hkl/ Adding structures of 1557414 via cif-deposit CGI script.	1557414.cif 1557414.hkl