Crystallography Open Database

Information card for entry 4109633

Preview

Coordinates	4109633.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H32 N2 O2
Calculated formula	C25 H32 N2 O2
SMILES	O1C2(N(CCN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)C(=O)CC1C
Title of publication	Organic Spirocyclic Initiators for the Ring-Expansion Polymerization of β-Lactones
Authors of publication	Wonhee Jeong; James L. Hedrick; Robert M. Waymouth
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	8414 - 8415
a	8.1827 ± 0.0016 Å
b	11.172 ± 0.002 Å
c	12.991 ± 0.003 Å
α	72.06 ± 0.03°
β	88.64 ± 0.03°
γ	75.98 ± 0.03°
Cell volume	1094.5 ± 0.5 Å³
Cell temperature	143 ± 2 K
Ambient diffraction temperature	143 ± 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	0.119
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1894
Weighted residual factors for all reflections included in the refinement	0.2209
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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