Crystallography Open Database

Information card for entry 1502255

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Structure parameters

Formula	C21 H20 N2 O5 S
Calculated formula	C21 H20 N2 O5 S
SMILES	C1(=O)c2ccccc2N(C21CN(CC2=C)S(=O)(=O)c1ccc(cc1)C)C(=O)OC
Title of publication	Regiodivergent annulation of alkynyl indoles to construct spiro-pseudoindoxyl and tetrahydro-β-carbolines.
Authors of publication	Zhang, Yong-Qiang; Zhu, Dao-Yong; Jiao, Zhi-Wei; Li, Bao-Sheng; Zhang, Fu-Min; Tu, Yong-Qiang; Bi, Zhigang
Journal of publication	Organic letters
Year of publication	2011
Journal volume	13
Journal issue	13
Pages of publication	3458 - 3461
a	14.625 ± 0.005 Å
b	18.877 ± 0.006 Å
c	15.507 ± 0.006 Å
α	90°
β	112.404 ± 0.004°
γ	90°
Cell volume	3958 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1528
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1347
Weighted residual factors for all reflections included in the refinement	0.2007
Goodness-of-fit parameter for all reflections included in the refinement	0.926
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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