Crystallography Open Database

Information card for entry 1545228

Preview

Coordinates	1545228.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 N2 O7 S
Calculated formula	C24 H22 N2 O7 S
SMILES	c1(cc2OCOc2cc1[C@]12/C(=C/C)CN([C@H]1CCC=C2)S(=O)(=O)c1ccccc1N(=O)=O)C=O.c1(cc2OCOc2cc1[C@@]12/C(=C/C)CN([C@@H]1CCC=C2)S(=O)(=O)c1ccccc1N(=O)=O)C=O
Title of publication	Biomimetic Total Synthesis of the Pentacyclic Amaryllidaceae Alkaloid Derivative Gracilamine.
Authors of publication	Gao, Nadia Yuqian; Banwell, Martin G.; Willis, Anthony C.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	1
Pages of publication	162 - 165
a	10.6275 ± 0.0001 Å
b	14.165 ± 0.0002 Å
c	15.0417 ± 0.0002 Å
α	90°
β	101.253 ± 0.0009°
γ	90°
Cell volume	2220.82 ± 0.05 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0545
Residual factor for significantly intense reflections	0.0402
Weighted residual factors for all reflections	0.1028
Weighted residual factors for significantly intense reflections	0.0958
Weighted residual factors for all reflections included in the refinement	0.1028
Goodness-of-fit parameter for all reflections included in the refinement	0.9729
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191320 (current)	2017-02-04	cif/ Adding structures of 1545228 via cif-deposit CGI script.	1545228.cif