Crystallography Open Database

Information card for entry 4132450

Preview

Coordinates	4132450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 Cl N O
Calculated formula	C16 H20 Cl N O
SMILES	Clc1c(N)cc2C[C@@H]3C(OC(C=C3c2c1)(C)C)(C)C
Title of publication	Total Synthesis of (-)-Nodulisporic Acids D, C, and B: Evolution of a Unified Synthetic Strategy.
Authors of publication	Zou, Yike; Li, Xiangqin; Yang, Yun; Berritt, Simon; Melvin, Jason; Gonzales, Stephen; Spafford, Matthew; Smith, 3rd, Amos B
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	30
Pages of publication	9502 - 9511
a	19.2746 ± 0.0009 Å
b	7.6362 ± 0.0002 Å
c	20.2859 ± 0.0006 Å
α	90°
β	101.507 ± 0.001°
γ	90°
Cell volume	2925.76 ± 0.18 Å³
Cell temperature	100 ± 1 K
Ambient diffraction temperature	100 ± 1 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	I 1 2 1
Hall space group symbol	I 2y
Residual factor for all reflections	0.0288
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.071
Weighted residual factors for all reflections included in the refinement	0.0723
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
242432 (current)	2019-11-26	cif/ Adding structures of 4132450 via cif-deposit CGI script.	4132450.cif