Crystallography Open Database

Information card for entry 1566919

Preview

Coordinates	1566919.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H38 N2 O7
Calculated formula	C22 H38 N2 O7
SMILES	O1[C@H]2[C@H](N([C@@H]([C@H]2OC1(C)C)CNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)[C@@H](O)CC=C
Title of publication	Harnessing natural-product-inspired combinatorial chemistry and computation-guided synthesis to develop N-glycan modulators as anticancer agents
Authors of publication	Chen, Wei-An; Chen, Yu-Hsin; Hsieh, Chiao-Yun; Hung, Pi-Fang; Chen, Chiao-Wen; Chen, Chien-Hung; Lin, Jung-Lee; Cheng, Ting-Jen R.; Hsu, Tsui-Ling; Wu, Ying-Ta; Shen, Chia-Ning; Cheng, Wei-Chieh
Journal of publication	Chemical Science
Year of publication	2022
a	9.608 ± 0.0003 Å
b	13.2461 ± 0.0005 Å
c	20.0321 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2549.46 ± 0.15 Å³
Cell temperature	100 ± 0.2 K
Ambient diffraction temperature	100 ± 0.2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0391
Residual factor for significantly intense reflections	0.0345
Weighted residual factors for significantly intense reflections	0.0797
Weighted residual factors for all reflections included in the refinement	0.0824
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	1566918
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
287519 (current)	2023-11-10	cod/ (saulius@tasmanijos-velnias) Marking up COD duplicates based on automatic matching in: Path: outputs/cod-new-duplicates-expanded.tsv Name: cod-new-duplicates-expanded.tsv Working Copy Root Path: /home/saulius/struct/COD-crude-data URL: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Relative URL: ^/archives/2021/COD/outputs/cod-new-duplicates-expanded.tsv Repository Root: svn+ssh://www.crystallography.net/home/coder/svn-repositories/COD-crude-data Repository UUID: f03e6fd5-de02-4a89-aa47-d94ad8425ebd Revision: 7431 Node Kind: file Schedule: normal Last Changed Author: saulius Last Changed Rev: 7431 Last Changed Date: 2023-11-10 16:55:42 +0200 (Fri, 10 Nov 2023) Text Last Updated: 2023-11-10 16:31:20 +0200 (Fri, 10 Nov 2023) Checksum: 0c965281867bf38581b3e32df20963a23950bd46	1566919.cif
274898	2022-05-05	cif/ Adding structures of 1566918, 1566919 via cif-deposit CGI script.	1566919.cif