Crystallography Open Database

Information card for entry 7112509

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Structure parameters

Formula	C16 H17 N O5
Calculated formula	C16 H17 N O5
SMILES	[nH]1c(=O)c(c(c(c1)c1ccc(cc1)OC)OC)C(=O)OCC
Title of publication	Truncated militarinone fragments identified by total chemical synthesis induce neurite outgrowth
Authors of publication	Schmid, Fabian; Jessen, Henning J.; Burch, Patrick; Gademann, Karl
Journal of publication	MedChemComm
Year of publication	2013
Journal volume	4
Journal issue	1
Pages of publication	135
a	7.2983 ± 0.0002 Å
b	9.2081 ± 0.0003 Å
c	12.3051 ± 0.0005 Å
α	107.988 ± 0.002°
β	96.327 ± 0.002°
γ	107.403 ± 0.001°
Cell volume	731.59 ± 0.05 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0451
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for all reflections	0.0587
Weighted residual factors for significantly intense reflections	0.0453
Weighted residual factors for all reflections included in the refinement	0.0422
Goodness-of-fit parameter for all reflections included in the refinement	1.0968
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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