Crystallography Open Database

Information card for entry 7246727

Preview

Coordinates	7246727.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H28 N2 O5
Calculated formula	C27 H28 N2 O5
SMILES	c1(ccc(cc1)C(=O)N[C@@H](Cc1ccc(cc1)c1ccccc1)C[C@@H](C(=O)OCC)C)N(=O)=O
Title of publication	Synthesis and identification of new sacubitril derivatives as lead compounds for antibacterial, antifungal and antitubercular (TB) activities against dormant tuberculosis
Authors of publication	Bhargavi, Dodda; Konduri, Srihari; Prashanth, Jyothi; Pulipati, Sowjanya; Praneeth, K. K.; Sireesha, Malladi; Rao, Koya Prabhakara
Journal of publication	RSC Advances
Year of publication	2023
Journal volume	13
Journal issue	20
Pages of publication	13540 - 13546
a	9.28689 ± 0.00016 Å
b	5.36668 ± 0.00008 Å
c	23.7254 ± 0.0004 Å
α	90°
β	93.097 ± 0.0008°
γ	90°
Cell volume	1180.74 ± 0.03 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0981
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1242
Weighted residual factors for all reflections included in the refinement	0.1486
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
282978 (current)	2023-05-04	cif/ Adding structures of 7246727 via cif-deposit CGI script.	7246727.cif