Crystallography Open Database

Information card for entry 4135116

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Structure parameters

Formula	C56 H58 O18
Calculated formula	C56 H58 O18
SMILES	O(C(=O)c1ccccc1)[C@@H]([C@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](O)[C@@]12OC(O[C@H]2[C@@H]2OC(OC[C@@H]2O1)(C)C)(C)C)[C@H](OC(=O)c1ccccc1)COC(=O)c1ccccc1.O=C(OCC)C
Title of publication	Convergent Total Synthesis of Hikizimycin Enabled by Intermolecular Radical Addition to Aldehyde.
Authors of publication	Fujino, Haruka; Fukuda, Takumi; Nagatomo, Masanori; Inoue, Masayuki
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
Journal volume	142
Journal issue	30
Pages of publication	13227 - 13234
a	10.626 ± 0.011 Å
b	19.78 ± 0.02 Å
c	12.823 ± 0.014 Å
α	90°
β	99.803 ± 0.011°
γ	90°
Cell volume	2656 ± 5 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0927
Residual factor for significantly intense reflections	0.0764
Weighted residual factors for significantly intense reflections	0.15
Weighted residual factors for all reflections included in the refinement	0.1639
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4135116.cif
257119	2020-10-04	cif/ Updating files of 4135116 Original log message: Adding full bibliography for 4135116.cif.	4135116.cif
254771	2020-08-04	cif/ Updating files of 4135116 Original log message: Adding full bibliography for 4135116.cif.	4135116.cif
254356	2020-07-17	cif/ Adding structures of 4135116 via cif-deposit CGI script.	4135116.cif