Crystallography Open Database

Information card for entry 1548607

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Structure parameters

Formula	C24 H26 O7 S
Calculated formula	C24 H26 O7 S
SMILES	S1C2=C([C@H]3[C@@]4(C[C@@]([C@]2(OC4)c2cc(ccc12)C)(C3)C(=O)OCC)C(=O)OCC)C(=O)OC.S1C2=C([C@@H]3[C@]4(C[C@]([C@@]2(OC4)c2cc(ccc12)C)(C3)C(=O)OCC)C(=O)OCC)C(=O)OC
Title of publication	Solvent-Controlled Switchable Domino Reactions of MBH Carbonate: Synthesis of Benzothiophene Fused α-Pyran, 2,3-Dihydrooxepine, and Oxatricyclodecene Derivatives.
Authors of publication	Jia, Jiru; Yu, Aimin; Ma, Shanshan; Zhang, Youquan; Li, Ke; Meng, Xiangtai
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	22
Pages of publication	6084 - 6087
a	7.584 ± 0.003 Å
b	23.96 ± 0.015 Å
c	13.042 ± 0.006 Å
α	90°
β	95.24 ± 0.04°
γ	90°
Cell volume	2360 ± 2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.3866
Residual factor for significantly intense reflections	0.1085
Weighted residual factors for significantly intense reflections	0.2135
Weighted residual factors for all reflections included in the refinement	0.3471
Goodness-of-fit parameter for all reflections included in the refinement	0.948
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.	1548607.cif
204775	2018-01-06	cif/ Adding structures of 1548607 via cif-deposit CGI script.	1548607.cif