Crystallography Open Database

Information card for entry 1543116

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Structure parameters

Formula	C23 H33 Br2 N O6 S
Calculated formula	C23 H33 Br2 N O6 S
SMILES	Brc1c(cc(OC)c(Br)c1)[C@H]([C@@](NS(=O)C(C)(C)C)(CCC(=O)OCC)C(=O)OCC)C=C
Title of publication	Practical Asymmetric Synthesis of Amathaspiramides B, D, and F.
Authors of publication	Cai, Sen-Lin; Song, Ran; Dong, Han-Qing; Lin, Guo-Qiang; Sun, Xing-Wen
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	9
Pages of publication	1996 - 1999
a	9.6422 ± 0.0003 Å
b	12.8786 ± 0.0004 Å
c	22.6372 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2811.04 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0773
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.093
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543116.cif
187985	2016-11-06	cif/ Updating files of 1543116, 1543117, 1543118 Original log message: Adding full bibliography for 1543116--1543118.cif.	1543116.cif
182125	2016-04-15	cif/ Adding structures of 1543116 via cif-deposit CGI script.	1543116.cif