Crystallography Open Database

Information card for entry 4114640

Preview

Coordinates	4114640.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H27 N O
Calculated formula	C25 H27 N O
SMILES	O1C[C@@H](N(Cc2c(c3c(CC1)cccc3)cccc2)C)Cc1ccccc1
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	7.698 ± 0.003 Å
b	15.236 ± 0.006 Å
c	17.271 ± 0.007 Å
α	90°
β	90°
γ	90°
Cell volume	2025.7 ± 1.4 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0645
Residual factor for significantly intense reflections	0.0418
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.101
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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