Crystallography Open Database

Information card for entry 7228847

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Structure parameters

Formula	C28 H27 N O6 S
Calculated formula	C28 H27 N O6 S
SMILES	S(=O)(=O)(N1[C@@]2([C@]([C@H](O)c3cc(ccc13)C)(C2)C(=O)c1ccccc1)C(=O)OCC)c1ccc(cc1)C.S(=O)(=O)(N1[C@]2([C@@]([C@@H](O)c3cc(ccc13)C)(C2)C(=O)c1ccccc1)C(=O)OCC)c1ccc(cc1)C
Title of publication	Direct stereoselective construction of cyclopropane α-amino acid with contiguous quaternary centers via [4 + 2] annulation reaction
Authors of publication	Hu, Jun-Hao; Xu, Yun-Chao; Liu, Dan-Dan; Sun, Bing; Yi, Ying; Zhang, Fang-Lin
Journal of publication	RSC Adv.
Year of publication	2017
Journal volume	7
Journal issue	60
Pages of publication	38077
a	9.895 ± 0.003 Å
b	10.405 ± 0.003 Å
c	13.082 ± 0.004 Å
α	95.13 ± 0.006°
β	109.149 ± 0.005°
γ	93.123 ± 0.005°
Cell volume	1262.2 ± 0.7 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0463
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1083
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7228847.cif
199495	2017-08-03	cif/ Adding structures of 7228847 via cif-deposit CGI script.	7228847.cif