Crystallography Open Database

Information card for entry 1545575

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Structure parameters

Formula	C14 H19 N O2
Calculated formula	C14 H19 N O2
SMILES	N12[C@H]3[C@](C=CC(=O)[C@H](C3)CC1=O)([C@@H](C2)CC)C
Title of publication	Synthesis of the ABC Tricyclic System of Daphnicyclidin A.
Authors of publication	Li, Jian Long; Shi, Hong Wei; Wang, Qi; Chai, Yong Hai; Yang, Jun
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	7
Pages of publication	1497 - 1499
a	6.399 ± 0.003 Å
b	11.401 ± 0.006 Å
c	8.532 ± 0.004 Å
α	90°
β	91.285 ± 0.008°
γ	90°
Cell volume	622.3 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0516
Residual factor for significantly intense reflections	0.0493
Weighted residual factors for significantly intense reflections	0.0967
Weighted residual factors for all reflections included in the refinement	0.0982
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1545575.cif
196189	2017-05-05	cif/ Updating files of 1545574, 1545575 Original log message: Adding full bibliography for 1545574--1545575.cif.	1545575.cif
194276	2017-03-16	cif/ Adding structures of 1545575 via cif-deposit CGI script.	1545575.cif