Crystallography Open Database

Information card for entry 4026849

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Structure parameters

Formula	C27 H29 N O9 S2
Calculated formula	C27 H29 N O9 S2
SMILES	c1(ccccc1)S(=O)(=O)CC[C@@H]1C[C@H]([C@H](C)OS(=O)(=O)c2ccc(cc2)N(=O)=O)Oc2cc(c(cc12)OC)C
Title of publication	Total Syntheses of ent-Heliespirones A and C
Authors of publication	Wen-Ju Bai; Jason C. Green; Thomas R. R. Pettus
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	379 - 387
a	7.0911 ± 0.0008 Å
b	10.8032 ± 0.0012 Å
c	34.798 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	2665.8 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.038
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.092
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026849.cif
178447	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/68.	4026849.cif
80903	2013-04-11	cif/ Adding structures of 4026849 via cif-deposit CGI script.	4026849.cif