Crystallography Open Database

Information card for entry 4038806

Preview

Coordinates	4038806.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H18 F N O2 S
Calculated formula	C25 H18 F N O2 S
Title of publication	Construction of Benzothiophene or Benzothiopheno[2,3-<i>e</i>]azepinedione Derivatives via Three-Component Domino or One-Pot Sequences.
Authors of publication	Deng, Qingsong; Yu, Aimin; Zhou, Jie; Cao, Qin; Meng, Xiangtai
Journal of publication	The Journal of organic chemistry
Year of publication	2020
Journal volume	85
Journal issue	19
Pages of publication	12270 - 12283
a	13.6766 ± 0.0014 Å
b	12.8566 ± 0.0013 Å
c	11.474 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2017.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 K
Number of distinct elements	6
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	0.0883
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.1235
Weighted residual factors for all reflections included in the refinement	0.1549
Goodness-of-fit parameter for all reflections included in the refinement	1.083
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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