Crystallography Open Database

Information card for entry 1555484

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Structure parameters

Formula	C16 H24 N3 O3 P
Calculated formula	C16 H24 N3 O3 P
SMILES	P(=O)(OC)(OC)[C@H]1N=NN([C@@H]1/C=C/c1ccccc1)C(C)(C)C.P(=O)(OC)(OC)[C@@H]1N=NN([C@H]1/C=C/c1ccccc1)C(C)(C)C
Title of publication	Metal-Free Three-Component Domino Approach to Phosphonylated Triazolines and Triazoles.
Authors of publication	Ahamad, Shakir; Kant, Ruchir; Mohanan, Kishor
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	2
Pages of publication	280 - 283
a	28.26 ± 0.017 Å
b	11.505 ± 0.008 Å
c	11.128 ± 0.008 Å
α	90°
β	90°
γ	90°
Cell volume	3618 ± 4 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1783
Residual factor for significantly intense reflections	0.0901
Weighted residual factors for significantly intense reflections	0.238
Weighted residual factors for all reflections included in the refinement	0.3076
Goodness-of-fit parameter for all reflections included in the refinement	0.908
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555484.cif
238770	2019-11-24	cif/ Adding structures of 1555484 via cif-deposit CGI script.	1555484.cif