Crystallography Open Database

Information card for entry 4036636

Preview

Coordinates	4036636.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H27 N3 O5 S
Calculated formula	C25 H27 N3 O5 S
SMILES	S1/C(=N\c2ccccc2)C2(CCc3ccccc3C2=O)N(C(=O)OC(C)C)N1C(=O)OC(C)C
Title of publication	Enantioselective Synthesis of Ring-Fused Spiroannulated 1,2,3-Thiadiazole Derivatives.
Authors of publication	Zeng, Xue-Mei; Xie, Jian-Wu
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	9
Pages of publication	3553 - 3559
a	10.4968 ± 0.0003 Å
b	11.6056 ± 0.0003 Å
c	12.325 ± 0.0003 Å
α	76.616 ± 0.001°
β	70.06 ± 0.001°
γ	65.542 ± 0.001°
Cell volume	1277.61 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0721
Residual factor for significantly intense reflections	0.0488
Weighted residual factors for significantly intense reflections	0.1595
Weighted residual factors for all reflections included in the refinement	0.1842
Goodness-of-fit parameter for all reflections included in the refinement	1.266
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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