Crystallography Open Database

Information card for entry 4034784

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Structure parameters

Formula	C31 H38 Cl N O4
Calculated formula	C31 H38 Cl N O4
SMILES	[Cl-].O[C@H]([C@H]([NH2+][C@H](C)C=C)/C=C/c1ccccc1)[C@H](OCc1ccccc1)[C@@H](O)COCc1ccccc1
Title of publication	Total Synthesis of Natural Hyacinthacine C<sub>5</sub> and Six Related Hyacinthacine C<sub>5</sub> Epimers.
Authors of publication	Carroll, Anthony W.; Savaspun, Kongdech; Willis, Anthony C.; Hoshino, Masako; Kato, Atsushi; Pyne, Stephen G.
Journal of publication	The Journal of organic chemistry
Year of publication	2018
Journal volume	83
Journal issue	10
Pages of publication	5558 - 5576
a	10.8287 ± 0.0001 Å
b	8.7361 ± 0.0001 Å
c	14.9004 ± 0.0001 Å
α	90°
β	91.5711 ± 0.0007°
γ	90°
Cell volume	1409.06 ± 0.02 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 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	0.0243
Residual factor for significantly intense reflections	0.024
Weighted residual factors for all reflections	0.0619
Weighted residual factors for significantly intense reflections	0.0615
Weighted residual factors for all reflections included in the refinement	0.0619
Goodness-of-fit parameter for all reflections included in the refinement	1.0015
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4034784.cif
226307	2019-11-11	cif/ Adding structures of 4034784 via cif-deposit CGI script.	4034784.cif