Crystallography Open Database

Information card for entry 4033247

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Structure parameters

Formula	C28 H28 O5 S
Calculated formula	C28 H28 O5 S
SMILES	S(=O)(=O)(c1ccc(C)cc1)C1=C(O[C@H]2Cc3c(OC)c(OC)ccc3[C@@H]1C2)c1ccc(C)cc1
Title of publication	Construction of Sulfonyl Oxabenzo[3.3.1]bicyclic Core via Cyclocondensation of β-Ketosulfones and o-Formyl Allylbenzenes.
Authors of publication	Hsueh, Nai-Chen; Chen, Hsing-Yin; Chang, Meng-Yang
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	24
Pages of publication	13324 - 13332
a	11.0102 ± 0.0003 Å
b	9.1251 ± 0.0002 Å
c	11.497 ± 0.0003 Å
α	90°
β	91.296 ± 0.002°
γ	90°
Cell volume	1154.8 ± 0.05 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0359
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0717
Weighted residual factors for all reflections included in the refinement	0.076
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4033247.cif
204801	2018-01-06	cif/ Updating files of 4033244, 4033245, 4033246, 4033247, 4033248, 4033249, 4033250 Original log message: Adding full bibliography for 4033244--4033250.cif.	4033247.cif
203950	2017-12-05	cif/ Adding structures of 4033244, 4033245, 4033246, 4033247, 4033248, 4033249, 4033250 via cif-deposit CGI script.	4033247.cif