Crystallography Open Database

Information card for entry 1504712

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Structure parameters

Formula	C17 H21 N O5
Calculated formula	C17 H21 N O5
SMILES	c12ccccc1[C@@H]([C@@H](C(=O)O2)C(=O)OCC)C(=O)NC(C)(C)C
Title of publication	Novel isocyanide-based four-component reaction: a facile synthesis of fully substituted 3,4-dihydrocoumarin derivatives.
Authors of publication	Shaabani, Ahmad; Soleimani, Ebrahim; Rezayan, Ali Hossein; Sarvary, Afshin; Khavasi, Hamid Reza
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	12
Pages of publication	2581 - 2584
a	9.7437 ± 0.0006 Å
b	9.9574 ± 0.0005 Å
c	17.4514 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1693.17 ± 0.18 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 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	0.0696
Residual factor for significantly intense reflections	0.0572
Weighted residual factors for significantly intense reflections	0.1101
Weighted residual factors for all reflections included in the refinement	0.1145
Goodness-of-fit parameter for all reflections included in the refinement	1.232
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504712.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504712.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504712.cif
42306	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504712 via cif-deposit CGI script.	1504712.cif