Crystallography Open Database

Information card for entry 4030688

Preview

Structure parameters

Formula	C21 H31 N O6 S
Calculated formula	C21 H31 N O6 S
SMILES	c1(ccccc1)[C@H]([C@@H](CC)C(=N\S(C(C)(C)C)=O)/OC)C(C(=O)OC)C(=O)OC
Title of publication	One-pot synthesis of multisubstituted butyrolactonimidates: total synthesis of (-)-nephrosteranic Acid.
Authors of publication	Wang, Huijing; Tang, Pei; Zhou, Qilong; Zhang, Dan; Chen, Zhitao; Huang, Hongxiu; Qin, Yong
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	5
Pages of publication	2494 - 2502
a	8.7841 ± 0.0005 Å
b	9.9078 ± 0.0005 Å
c	27.3053 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	2376.4 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	5
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	0.1064
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.143
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4030688.cif
178485	2016-03-21	cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/06.	4030688.cif
134839	2015-04-04	cif/ Updating files of 4030688 Original log message: Adding full bibliography for 4030688.cif.	4030688.cif
131851	2015-02-14	cif/ Adding structures of 4030688 via cif-deposit CGI script.	4030688.cif