Crystallography Open Database

Information card for entry 4130351

Preview

Structure parameters

Formula	C22 H25 N O4
Calculated formula	C22 H25 N O4
SMILES	c1(ccc(cc1)N(=O)=O)C(=O)OC[C@@]12[C@H](CCC=C1C(=CC2)/C(=C\C)C)C.c1(ccc(cc1)N(=O)=O)C(=O)OC[C@]12[C@@H](CCC=C1C(=CC2)/C(=C\C)C)C
Title of publication	Enantioselective Total Syntheses of Various Amphilectane and Serrulatane Diterpenoids via Cope Rearrangements.
Authors of publication	Yu, Xuerong; Su, Fan; Liu, Chang; Yuan, Haosen; Zhao, Shan; Zhou, Zhiyao; Quan, Tianfei; Luo, Tuoping
Journal of publication	Journal of the American Chemical Society
Year of publication	2016
Journal volume	138
Journal issue	19
Pages of publication	6261 - 6270
a	6.8007 ± 0.0006 Å
b	10.8026 ± 0.0013 Å
c	14.4909 ± 0.0013 Å
α	69.445 ± 0.01°
β	88.471 ± 0.008°
γ	82.126 ± 0.009°
Cell volume	987.14 ± 0.19 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 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	0.1163
Residual factor for significantly intense reflections	0.0738
Weighted residual factors for significantly intense reflections	0.1958
Weighted residual factors for all reflections included in the refinement	0.2342
Goodness-of-fit parameter for all reflections included in the refinement	1.02
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
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.	4130351.cif
240814	2019-11-25	cif/ Adding structures of 4130351 via cif-deposit CGI script.	4130351.cif