Crystallography Open Database

Information card for entry 1552645

Preview

Structure parameters

Formula	C26 H33 N O5
Calculated formula	C26 H33 N O5
SMILES	O1[C@@H]2[C@H](N3[C@H]([C@@H]2OC1(C)C)[C@@H](O)[C@H](OCc1ccccc1)[C@H]3COCc1ccccc1)C
Title of publication	Corrected Structure of Natural Hyacinthacine C<sub>1</sub> via Total Synthesis.
Authors of publication	Carroll, Anthony W.; Willis, Anthony C.; Hoshino, Masako; Kato, Atsushi; Pyne, Stephen G.
Journal of publication	Journal of natural products
Year of publication	2019
Journal volume	82
Journal issue	2
Pages of publication	358 - 367
a	5.9344 ± 0.0001 Å
b	16.577 ± 0.0001 Å
c	11.6353 ± 0.0001 Å
α	90°
β	90.565 ± 0.0008°
γ	90°
Cell volume	1144.56 ± 0.02 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0334
Residual factor for significantly intense reflections	0.0333
Weighted residual factors for all reflections	0.0879
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.0018
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1552645.cif
222168	2019-11-04	cif/ Adding structures of 1552645 via cif-deposit CGI script.	1552645.cif