Crystallography Open Database

Information card for entry 7247985

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Coordinates	7247985.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35.5 H40 Cl N O6
Calculated formula	C35.5 H40 Cl N O6
SMILES	O=C1C=C[C@@]2([C@H]3[C@@H](O)C[C@@]4([C@@]5(O[C@@H](O[C@@H]5C[C@H]4[C@@H]3CCC2=C1)c1ccc(cc1)Cc1cc(N)ccc1)C(=O)CO)C)C.ClCCl
Title of publication	Minimising the payload solvent exposed hydrophobic surface area optimises the antibody-drug conjugate properties
Authors of publication	Hobson, Adrian D.; Zhu, Haizhong; Qiu, Wei; Judge, Russell; Longenecker, Kenton
Journal of publication	RSC Medicinal Chemistry
Year of publication	2024
a	7.6256 ± 0.0006 Å
b	28.525 ± 0.002 Å
c	14.6246 ± 0.0011 Å
α	90°
β	102.751 ± 0.004°
γ	90°
Cell volume	3102.7 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0411
Weighted residual factors for significantly intense reflections	0.0987
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.052
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288993 (current)	2024-01-10	cif/ Adding structures of 7247985 via cif-deposit CGI script.	7247985.cif