Crystallography Open Database

Information card for entry 7118808

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Structure parameters

Chemical name	C19-epi-ent-3
Formula	C21 H26 N2 O6
Calculated formula	C21 H26 N2 O6
SMILES	O(c1cccc2c1N1[C@]34N(CC[C@]23O)C[C@H]([C@@H](CC1=O)[C@H]4C(=O)OC)[C@H](O)C)C.O(c1cccc2c1N1[C@@]34N(CC[C@@]23O)C[C@@H]([C@H](CC1=O)[C@@H]4C(=O)OC)[C@@H](O)C)C
Title of publication	Enantioselective total synthesis and structural reassignment of (+)-alsmaphorazine E via a traceless chirality transfer strategy.
Authors of publication	Yu, Kuan; Gao, Beiling; Liu, Zhaobo; Ding, Hanfeng
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2016
Journal volume	52
Journal issue	24
Pages of publication	4485 - 4488
a	7.323 ± 0.0004 Å
b	9.703 ± 0.0006 Å
c	13.3813 ± 0.0008 Å
α	90°
β	93.357 ± 0.006°
γ	90°
Cell volume	949.18 ± 0.1 Å³
Cell temperature	169.6 K
Ambient diffraction temperature	169.6 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.039
Weighted residual factors for significantly intense reflections	0.0923
Weighted residual factors for all reflections included in the refinement	0.0968
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
301857 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure.	7118808.cif
181552	2016-04-05	cif/ Updating files of 7118807, 7118808 Original log message: Adding full bibliography for 7118807--7118808.cif.	7118808.cif
176988	2016-02-26	cif/ Adding structures of 7118807, 7118808 via cif-deposit CGI script.	7118808.cif