Crystallography Open Database

Information card for entry 7122377

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Structure parameters

Formula	C31 H28 Cl N O5 S
Calculated formula	C31 H28 Cl N O5 S
Title of publication	1,4-Conjugate addition/esterification of ortho-quinone methides in a multicomponent reaction.
Authors of publication	Chen, Renjie; Liu, Yu; Cui, Sunliang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	83
Pages of publication	11753 - 11756
a	10.9353 ± 0.0014 Å
b	12.3322 ± 0.0018 Å
c	12.6739 ± 0.0018 Å
α	65.821 ± 0.014°
β	76.706 ± 0.012°
γ	64.368 ± 0.013°
Cell volume	1402.9 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293.15 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1492
Residual factor for significantly intense reflections	0.0739
Weighted residual factors for significantly intense reflections	0.189
Weighted residual factors for all reflections included in the refinement	0.2307
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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