Crystallography Open Database

Information card for entry 4027507

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Structure parameters

Formula	C13 H19 N O4
Calculated formula	C13 H19 N O4
SMILES	[C@H]1([C@H]([C@@H]([C@@H](CO)N1Cc1ccccc1)O)O)CO
Title of publication	Enantioselective Construction of a Polyhydroxylated Pyrrolidine Skeleton from 3-Vinylaziridine-2-carboxylates: Synthesis of (+)-DMDP and a Potential Common Intermediate for (+)-Hyacinthacine A1and (+)-1-epi-Australine
Authors of publication	Yukari Kondo; Noriyuki Suzuki; Masato Takahashi; Takuya Kumamoto; Hyuma Masu; Tsutomu Ishikawa
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	7988 - 7999
a	9.6958 ± 0.0006 Å
b	6.1371 ± 0.0004 Å
c	10.4129 ± 0.0006 Å
α	90°
β	92.587 ± 0.001°
γ	90°
Cell volume	618.98 ± 0.07 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0318
Residual factor for significantly intense reflections	0.0307
Weighted residual factors for significantly intense reflections	0.0763
Weighted residual factors for all reflections included in the refinement	0.077
Goodness-of-fit parameter for all reflections included in the refinement	1.505
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4027507.cif
178454	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/75.	4027507.cif
81589	2013-04-15	cif/ Adding structures of 4027507 via cif-deposit CGI script.	4027507.cif