Crystallography Open Database

Information card for entry 2242435

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Structure parameters

Chemical name	(-)-(5<i>R</i>,7<i>R</i>,8<i>S</i>,9<i>R</i>,10<i>S</i>)-8-Methyl-7-[(5<i>R</i>)-3-methyl-2-oxooxolan-3-en-5-yl]-1-aza-6-oxatricyclo[8.3.0.0^5,9^]tridecan-13-one monohydrate
Formula	C17 H25 N O5
Calculated formula	C17 H25 N O5
SMILES	N12CCC[C@H]3O[C@H]([C@H]([C@@H]3[C@@H]1CCC2=O)C)[C@@H]1OC(=O)C(=C1)C.O
Title of publication	Crystal structure of ({-})-(5<i>R</i>,7<i>R</i>,8<i>S</i>,9<i>R</i>,10<i>S</i>)-8-methyl-7-[(5<i>R</i>)-3-methyl-2-oxooxolan-3-en-5-yl]-1-aza-6-oxatricyclo[8.3.0.0^5,9^]tridecan-13-one monohydrate
Authors of publication	Oishi, Takeshi; Yoritate, Makoto; Sato, Takaaki; Chida, Noritaka
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	4
Pages of publication	555 - 558
a	6.618 ± 0.0003 Å
b	7.1197 ± 0.0003 Å
c	34.7351 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1636.65 ± 0.12 Å³
Cell temperature	90 K
Ambient diffraction temperature	90 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0355
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0678
Weighted residual factors for all reflections included in the refinement	0.0694
Goodness-of-fit parameter for all reflections included in the refinement	1
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
207158 (current)	2018-03-28	cif/ hkl/ Adding structures of 2242435 via cif-deposit CGI script.	2242435.cif 2242435.hkl