Crystallography Open Database

Information card for entry 4114627

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Coordinates	4114627.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H29 N O3
Calculated formula	C26 H29 N O3
SMILES	O1Cc2c(c3c(CN([C@H](C1)Cc1ccccc1)C)cc(OC)c(OC)c3)cccc2
Title of publication	Diversity-Oriented Synthesis of Biaryl-Containing Medium Rings Using a One Bead/One Stock Solution Platform
Authors of publication	David R. Spring; Shyam Krishnan; Helen E. Blackwell; Stuart L. Schreiber
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	1354 - 1363
a	9.4192 ± 0.0001 Å
b	10.1201 ± 0.0001 Å
c	11.8636 ± 0.0003 Å
α	90°
β	106.668 ± 0.002°
γ	90°
Cell volume	1083.36 ± 0.03 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.1127
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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