Crystallography Open Database

Information card for entry 4131318

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Structure parameters

Formula	C29 H29 N O4
Calculated formula	C29 H29 N O4
SMILES	O([C@@H]([C@H]1[C@H](CCCC1)C(=C)c1ccc(cc1)C)c1ccccc1)C(=O)c1ccc(N(=O)=O)cc1.O([C@H]([C@@H]1[C@@H](CCCC1)C(=C)c1ccc(cc1)C)c1ccccc1)C(=O)c1ccc(N(=O)=O)cc1
Title of publication	Type II Anion Relay Chemistry: Conformational Constraints To Achieve Effective [1,5]-Vinyl Brook Rearrangements.
Authors of publication	Liu, Qi; Chen, Yu; Zhang, Xiao; Houk, K. N.; Liang, Yong; Smith, 3rd, Amos B
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	25
Pages of publication	8710 - 8717
a	9.4816 ± 0.0006 Å
b	10.0759 ± 0.0006 Å
c	13.0176 ± 0.0008 Å
α	83.55 ± 0.003°
β	89.861 ± 0.003°
γ	84.338 ± 0.003°
Cell volume	1229.7 ± 0.13 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	0.0711
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1409
Weighted residual factors for all reflections included in the refinement	0.1474
Goodness-of-fit parameter for all reflections included in the refinement	1.135
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.	4131318.cif
241549	2019-11-25	cif/ Adding structures of 4131318 via cif-deposit CGI script.	4131318.cif