Crystallography Open Database

Information card for entry 7156136

Preview

Coordinates	7156136.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H11 N3 O
Calculated formula	C7 H11 N3 O
Title of publication	A distinctive transformation based diversity oriented synthesis of small ring carbocycles and heterocycles from biocatalytically derived enantiopure α-substituted-β-hydroxyesters.
Authors of publication	Halder, Joydev; Das, Debabrata; Nanda, Samik
Journal of publication	Organic & biomolecular chemistry
Year of publication	2018
Journal volume	16
Journal issue	14
Pages of publication	2549 - 2575
a	5.5524 ± 0.0017 Å
b	7.337 ± 0.002 Å
c	9.871 ± 0.003 Å
α	90°
β	91.581 ± 0.007°
γ	90°
Cell volume	402 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0478
Residual factor for significantly intense reflections	0.0359
Weighted residual factors for significantly intense reflections	0.1198
Weighted residual factors for all reflections included in the refinement	0.1336
Goodness-of-fit parameter for all reflections included in the refinement	1.038
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
230789 (current)	2019-11-17	cif/ Updating files of 7156136, 7156137, 7156138, 7156139 Original log message: Adding full bibliography for 7156136--7156139.cif.	7156136.cif
206783	2018-03-06	cif/ Adding structures of 7156136, 7156137, 7156138, 7156139 via cif-deposit CGI script.	7156136.cif