Crystallography Open Database

Information card for entry 7213395

Preview

Coordinates	7213395.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H37 N O3
Calculated formula	C27 H37 N O3
SMILES	O=C(N(C(C)C)C(C)C)c1c(ccc2cccc(OC)c12)C(O)C#CCCCCCC
Title of publication	Atropisomeric benzamides and naphthamides as chiral auxiliaries †
Authors of publication	Clayden, Jonathan; Helliwell, Madeleine; McCarthy, Catherine; Westlund, Neil
Journal of publication	Journal of the Chemical Society, Perkin Transactions 1
Year of publication	2000
Journal issue	19
Pages of publication	3232
a	11.0048 ± 0.0015 Å
b	12.097 ± 0.0018 Å
c	10.7206 ± 0.0016 Å
α	103.229 ± 0.013°
β	94.072 ± 0.014°
γ	113.705 ± 0.011°
Cell volume	1250.6 ± 0.4 Å³
Cell temperature	296.2 K
Ambient diffraction temperature	296.2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1272
Residual factor for significantly intense reflections	0.0728
Weighted residual factors for significantly intense reflections	0.2005
Weighted residual factors for all reflections included in the refinement	0.2382
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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