Crystallography Open Database

Information card for entry 4116037

Preview

Coordinates	4116037.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H24 Cl N O S
Calculated formula	C26 H24 Cl N O S
SMILES	s1c2c(COC[C@@H](N(Cc3c2cccc3)C)Cc2ccccc2)c2cc(Cl)ccc12
Title of publication	Towards Diversity-Oriented, Stereoselective Syntheses of Biaryl- or Bis(aryl)metal-Containing Medium Rings
Authors of publication	David R. Spring; Shyam Krishnan; Stuart L. Schreiber
Journal of publication	Journal of the American Chemical Society
Year of publication	2000
Journal volume	122
Pages of publication	5656 - 5657
a	5.2688 ± 0.0003 Å
b	21.7645 ± 0.0012 Å
c	9.7497 ± 0.0006 Å
α	90°
β	93.748 ± 0.001°
γ	90°
Cell volume	1115.63 ± 0.11 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0369
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0796
Weighted residual factors for all reflections included in the refinement	0.0823
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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