Crystallography Open Database

Information card for entry 1572834

Preview

Coordinates	1572834.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,9-dibenzyl-4,9-diazadispiro[2.2.26.23]decane
Formula	C22 H26 N2
Calculated formula	C22 H26 N2
SMILES	C12(N(CC3(N(C2)Cc2ccccc2)CC3)Cc2ccccc2)CC1
Title of publication	Driving <i>tert</i>-butyl axial: the surprising cyclopropyl effect.
Authors of publication	Izzotti, Anthony R.; Gleason, James L.
Journal of publication	Chemical science
Year of publication	2024
Journal volume	15
Journal issue	44
Pages of publication	18592 - 18600
a	16.197 ± 0.0005 Å
b	5.705 ± 0.0002 Å
c	20.808 ± 0.0006 Å
α	90°
β	110.374 ± 0.001°
γ	90°
Cell volume	1802.45 ± 0.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0523
Residual factor for significantly intense reflections	0.0438
Weighted residual factors for significantly intense reflections	0.107
Weighted residual factors for all reflections included in the refinement	0.1165
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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