Crystallography Open Database

Information card for entry 1502936

Preview

Coordinates	1502936.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H22 N2 O4
Calculated formula	C27 H22 N2 O4
SMILES	C123C(=NCN(C2)c2c(C1)c1ccc(cc1cc2)C(=O)OC)C=Cc1cc(ccc31)C(=O)OC
Title of publication	Spiro Tröger's base derivatives: another structural phoenix?
Authors of publication	Tatar, Ameneh; Cejka, Jan; Král, Vladimír; Dolenský, Bohumil
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	8
Pages of publication	1872 - 1875
a	14.4584 ± 0.0009 Å
b	12.419 ± 0.0007 Å
c	12.013 ± 0.0008 Å
α	90°
β	107.201 ± 0.007°
γ	90°
Cell volume	2060.6 ± 0.2 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0806
Residual factor for significantly intense reflections	0.0638
Weighted residual factors for all reflections	0.1997
Weighted residual factors for significantly intense reflections	0.1805
Weighted residual factors for all reflections included in the refinement	0.1997
Goodness-of-fit parameter for all reflections included in the refinement	0.9452
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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