Crystallography Open Database

Information card for entry 7116340

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Structure parameters

Chemical name	compound 5
Formula	C18 H23 N O3
Calculated formula	C18 H23 N O3
SMILES	O[C@@]12[C@@H](C(O)(C)C)C[C@@H]1[C@@H](CO)Cc1c2c2c([nH]cc2)cc1
Title of publication	Synthetic studies toward penitrem E: enantiocontrolled construction of B-E rings
Authors of publication	Yu Yoshii; Takanori Otsu; Norihiko Hosokawa; Kiyosei Takasu; Kentaro Okano; Hidetoshi Tokuyama
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	1070
a	9.976 ± 0.0009 Å
b	10.5599 ± 0.0009 Å
c	14.5715 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	1535 ± 0.2 Å³
Cell temperature	173 K
Ambient diffraction temperature	173 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1032
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1395
Weighted residual factors for all reflections included in the refinement	0.2052
Goodness-of-fit parameter for all reflections included in the refinement	1.219
Diffraction radiation wavelength	0.71075 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.	7116340.cif
180277	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/63.	7116340.cif
129560	2015-01-12	cif/ Adding structures of 7116340 via cif-deposit CGI script.	7116340.cif