Crystallography Open Database

Information card for entry 4038803

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Coordinates	4038803.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H40 N2 O4 S2
Calculated formula	C42 H42 N2 O4 S2
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	21.6005 ± 0.0007 Å
b	9.3977 ± 0.0003 Å
c	18.9366 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3844 ± 0.2 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	5
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	0.1025
Residual factor for significantly intense reflections	0.0898
Weighted residual factors for significantly intense reflections	0.2087
Weighted residual factors for all reflections included in the refinement	0.2227
Goodness-of-fit parameter for all reflections included in the refinement	1.457
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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