Crystallography Open Database

Information card for entry 4116038

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Coordinates	4116038.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H29 Hg N O3
Calculated formula	C26 H29 Hg N O3
SMILES	[Hg]1c2c(CN([C@H](COCc3c1cccc3)Cc1ccccc1)C)cc(OC)c(OC)c2
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	5.2543 ± 0.0004 Å
b	10.236 ± 0.0008 Å
c	11.3852 ± 0.0009 Å
α	71.562 ± 0.001°
β	87.505 ± 0.001°
γ	80.018 ± 0.001°
Cell volume	572.06 ± 0.08 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0316
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.0751
Weighted residual factors for all reflections included in the refinement	0.0752
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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