Crystallography Open Database

Information card for entry 4028409

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Structure parameters

Common name	Compound-9
Formula	C15 H16 N2 O2
Calculated formula	C15 H16 N2 O2
SMILES	O[C@@H]1[C@@H]2N(C(=O)CC1)CCc1c2[nH]c2c1cccc2
Title of publication	Enantioselective Total Synthesis of Desbromoarborescidines A-C and the Formal Synthesis of (S)-Deplancheine
Authors of publication	Pravat Mondal; Narshinha P. Argade
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	6802 - 6808
a	9.0484 ± 0.0002 Å
b	12.2605 ± 0.0004 Å
c	11.764 ± 0.0003 Å
α	90°
β	100.383 ± 0.003°
γ	90°
Cell volume	1283.7 ± 0.06 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0606
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1604
Weighted residual factors for all reflections included in the refinement	0.1717
Goodness-of-fit parameter for all reflections included in the refinement	1.168
Diffraction radiation wavelength	0.7107 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.	4028409.cif
178463	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 4/02/84.	4028409.cif
94596	2014-01-24	cif/ Adding structures of 4028409 via cif-deposit CGI script.	4028409.cif