Crystallography Open Database

Information card for entry 4034785

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Structure parameters

Formula	C29 H39 N O8
Calculated formula	C29 H39 N O8
SMILES	O1[C@@H]2[C@H]3N([C@H]([C@@H]2OC1(C)C)C)C(=O)O[C@H]3[C@H](OCc1ccccc1)[C@@H](O)COCc1ccccc1.OCC
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	10.6785 ± 0.0004 Å
b	10.7888 ± 0.0007 Å
c	12.4332 ± 0.0008 Å
α	98.711 ± 0.006°
β	101.123 ± 0.004°
γ	92.413 ± 0.004°
Cell volume	1385.53 ± 0.14 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0637
Residual factor for significantly intense reflections	0.0539
Weighted residual factors for all reflections	0.134
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.134
Goodness-of-fit parameter for all reflections included in the refinement	0.9928
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.	4034785.cif
226308	2019-11-11	cif/ Adding structures of 4034785 via cif-deposit CGI script.	4034785.cif