Crystallography Open Database

Information card for entry 4038404

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Structure parameters

Formula	C33 H32 O9 S2
Calculated formula	C33 H32 O9 S2
SMILES	S(=O)(=O)(O[C@H]1Cc2cc(c(c3ccccc3)cc2O[C@@H]1COS(=O)(=O)c1ccc(cc1)C)C(=O)OCC)c1ccc(cc1)C
Title of publication	Synthesis of Sugar Diene and its Pd-catalyzed Transformation into Chromanes.
Authors of publication	Maikhuri, Vipin Kumar; Khatri, Vinod; Kumar, Amit; Singh, Balram; Prasad, Ashok K.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	33.185 ± 0.005 Å
b	5.9809 ± 0.0009 Å
c	16.116 ± 0.003 Å
α	90°
β	109.647 ± 0.003°
γ	90°
Cell volume	3012.4 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0317
Weighted residual factors for significantly intense reflections	0.0689
Weighted residual factors for all reflections included in the refinement	0.0709
Goodness-of-fit parameter for all reflections included in the refinement	0.991
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.	4038404.cif
252286	2020-05-23	cif/ Adding structures of 4038404 via cif-deposit CGI script.	4038404.cif