Crystallography Open Database

Information card for entry 4037670

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Structure parameters

Formula	C24 H28 O7 S
Calculated formula	C24 H28 O7 S
SMILES	S(=O)(=O)([C@]12[C@](O)(Cc3c(OC)c(OC)ccc3[C@@H]2Oc2c(C1=O)cccc2)C)CCCC.S(=O)(=O)([C@@]12[C@@](O)(Cc3c(OC)c(OC)ccc3[C@H]2Oc2c(C1=O)cccc2)C)CCCC
Title of publication	Construction of Sulfonyl Dihydrobenzo[<i>c</i>]xanthen-7-ones Core via NH<sub>4</sub>OAc/PdCl<sub>2</sub>/CuCl<sub>2</sub>-Mediated Double Cyclocondensation of α-Sulfonyl <i>o</i>-Hydroxyacetophenones with 2-Allylbenzaldehydes.
Authors of publication	Hsueh, Nai-Chen; Tsai, Min-Chen; Chang, Meng-Yang; Chen, Hsing-Yin
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	17.864 ± 0.004 Å
b	15.417 ± 0.004 Å
c	7.9315 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	2184.4 ± 0.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.05
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0894
Weighted residual factors for all reflections included in the refinement	0.0925
Goodness-of-fit parameter for all reflections included in the refinement	1.076
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.	4037670.cif
245176	2019-12-14	cif/ Adding structures of 4037669, 4037670, 4037671, 4037672, 4037673, 4037674, 4037675, 4037676 via cif-deposit CGI script.	4037670.cif