Crystallography Open Database

Information card for entry 4038032

Preview

Coordinates	4038032.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H21 N O4
Calculated formula	C16.9987 H20.9977 N O3.99987
Title of publication	Synthesis and Conformational Analysis of Parent Perhydroazulenes Reveals an Energetically Preferred cis Ring Fusion.
Authors of publication	Saito, Fumito; Becker, Jonathan; Schreiner, Peter R.
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	6.869 ± 0.0003 Å
b	18.7339 ± 0.0008 Å
c	19.4363 ± 0.0009 Å
α	69.1744 ± 0.0014°
β	87.7497 ± 0.0015°
γ	81.4656 ± 0.0015°
Cell volume	2311.59 ± 0.18 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0776
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1075
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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