Crystallography Open Database

Information card for entry 1555120

Preview

Coordinates	1555120.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H40 N3 O5 P
Calculated formula	C20 H40 N3 O5 P
SMILES	P(=O)(OCC)(OCC)[C@@H](N(O[C@H](c1ccncc1)CN)C(C)(C)C)C(C)(C)C.O.P(=O)(OCC)(OCC)[C@H](N(O[C@@H](c1ccncc1)CN)C(C)(C)C)C(C)(C)C.O
Title of publication	Enzymatic triggering of C–ON bond homolysis of alkoxyamines
Authors of publication	Audran, Gérard; Bosco, Lionel; Brémond, Paul; Jugniot, Natacha; Marque, Sylvain R. A.; Massot, Philippe; Mellet, Philippe; Moussounda Moussounda Koumba, Tataye; Parzy, Elodie; Rivot, Angélique; Thiaudière, Eric; Voisin, Pierre; Wedl, Carina; Yamasaki, Toshihide
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	21
Pages of publication	3663
a	9.2786 ± 0.0006 Å
b	9.5213 ± 0.0006 Å
c	15.4265 ± 0.0006 Å
α	75.673 ± 0.004°
β	76.438 ± 0.004°
γ	71.3 ± 0.005°
Cell volume	1232.75 ± 0.13 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1447
Weighted residual factors for all reflections included in the refinement	0.1561
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288248 (current)	2023-12-12	cif/ Removed the misspelt '_symmetry_space_group_name_h-m_alt' data name since the same space group information is already provided using proper data names.	1555120.cif
238332	2019-11-24	cif/ Adding structures of 1555120, 1555121 via cif-deposit CGI script.	1555120.cif