Crystallography Open Database

Information card for entry 1555868

Preview

Coordinates	1555868.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90.5 H69 Br4 Cl5 N4 O8 S4
Calculated formula	C90.5 H69 Br4 Cl5 N4 O8 S4
Title of publication	PyBidine-Ni(OAc)<sub>2</sub>-Catalyzed Michael/Aldol Reaction of Methyleneindolinones and Thiosalicylaldehydes for Stereochemically Divergent Thiochromanyl-spirooxindoles.
Authors of publication	Arai, Takayoshi; Miyazaki, Tomoya; Ogawa, Hiroki; Masu, Hyuma
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	22
Pages of publication	5824 - 5827
a	20.4233 ± 0.0013 Å
b	28.5691 ± 0.0018 Å
c	33.289 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	19423 ± 2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	7
Space group number	20
Hermann-Mauguin space group symbol	C 2 2 21
Hall space group symbol	C 2c 2
Residual factor for all reflections	0.0792
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1421
Weighted residual factors for all reflections included in the refinement	0.1521
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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