Crystallography Open Database

Information card for entry 4132449

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Structure parameters

Formula	C19 H27 Br O3
Calculated formula	C19 H27 Br O3
SMILES	BrC1=CC[C@@H]2CC[C@H]3[C@@]([C@H](CC[C@@]3([C@@]12C)C)OC(=O)C)(C=O)C.BrC1=CC[C@H]2CC[C@@H]3[C@]([C@@H](CC[C@]3([C@]12C)C)OC(=O)C)(C=O)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	9.8887 ± 0.0006 Å
b	14.8615 ± 0.0008 Å
c	19.586 ± 0.0011 Å
α	73.101 ± 0.003°
β	80.806 ± 0.003°
γ	74.567 ± 0.003°
Cell volume	2644.2 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.0256
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0687
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4132449.cif
242431	2019-11-26	cif/ Adding structures of 4132449 via cif-deposit CGI script.	4132449.cif