Crystallography Open Database

Information card for entry 4029503

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Structure parameters

Formula	C39 H39 N3 O5
Calculated formula	C39 H39 N3 O5
SMILES	O1[C@@H]([C@]2(C(=O)c3cc(ccc13)C)[C@@](O)(c1ccccc1)C(=O)N([C@@H]2C(=O)NC1CCCCC1)c1ccccc1)NCc1ccccc1
Title of publication	Sequential five-component synthesis of spiropyrrolidinochromanones.
Authors of publication	Marcaccini, Stefano; Neo, Ana G.; Marcos, Carlos F.
Journal of publication	The Journal of organic chemistry
Year of publication	2009
Journal volume	74
Journal issue	17
Pages of publication	6888 - 6890
a	11.5472 ± 0.0014 Å
b	11.8178 ± 0.0015 Å
c	23.6812 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3231.6 ± 0.7 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.0869
Residual factor for significantly intense reflections	0.0436
Weighted residual factors for significantly intense reflections	0.0853
Weighted residual factors for all reflections included in the refinement	0.1079
Goodness-of-fit parameter for all reflections included in the refinement	1.14
Diffraction radiation probe	x-ray
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
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.	4029503.cif
178474	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 4/02/95.	4029503.cif
114795	2014-05-29	cif/ Adding structures of 4029503 via cif-deposit CGI script.	4029503.cif