Crystallography Open Database

Information card for entry 7217692

Preview

Coordinates	7217692.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H25 N3 O6
Calculated formula	C20 H25 N3 O6
SMILES	OCC.o1nc(C(=O)O)cc1CCCOc1c(cc(c2nc(on2)C)cc1C)C
Title of publication	Polymorphic and solvate structures of ethyl ester and carboxylic acid derivatives of WIN 61893 analogue and their stability in solution
Authors of publication	Salorinne, Kirsi; Lahtinen, Tanja; Marjomäki, Varpu; Häkkinen, Hannu
Journal of publication	CrystEngComm
Year of publication	2014
Journal volume	16
Journal issue	38
Pages of publication	9001
a	8.3029 ± 0.0003 Å
b	45.5165 ± 0.0017 Å
c	11.0152 ± 0.0004 Å
α	90°
β	103.692 ± 0.004°
γ	90°
Cell volume	4044.6 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 ± 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	0.0931
Residual factor for significantly intense reflections	0.0593
Weighted residual factors for significantly intense reflections	0.1239
Weighted residual factors for all reflections included in the refinement	0.1401
Goodness-of-fit parameter for all reflections included in the refinement	1.059
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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