Crystallography Open Database

Information card for entry 1574241

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Coordinates	1574241.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 N3 O3
Calculated formula	C28 H29 N3 O3
Title of publication	Transforming 2D azolium salts to 3D caged tertiary amines via stereoselective dearomative cascade annulation
Authors of publication	Patra, Koushik; Deb, Samiran; Kumar Choutipalli, Venkata Surya; Mulani, Sana; Mallik, Sumitava; Subramanian, Venkatesan; Baidya, Mahiuddin
Journal of publication	Chemical Science
Year of publication	2025
Journal volume	16
Journal issue	17
Pages of publication	7551 - 7559
a	17.517 ± 0.0013 Å
b	14.5182 ± 0.0009 Å
c	9.5517 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	2429.1 ± 0.3 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0898
Residual factor for significantly intense reflections	0.0743
Weighted residual factors for significantly intense reflections	0.1548
Weighted residual factors for all reflections included in the refinement	0.1627
Goodness-of-fit parameter for all reflections included in the refinement	1.135
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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