Crystallography Open Database

Information card for entry 4027562

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Structure parameters

Formula	C27 H19 N O2
Calculated formula	C27 H19 N O2
SMILES	C(=O)c1cc2ccccc2n2c(c3ccccc3)cc(c12)C(=O)c1ccc(cc1)C
Title of publication	Site-Selective Electrophilic Cyclization and Subsequent Ring-Opening: A Synthetic Route to Pyrrolo[1,2-a]quinolines and Indolizines
Authors of publication	Trapti Aggarwal; Sonu Kumar; Devendra K. Dhaked; Rakesh K. Tiwari; Prasad V. Bharatam; Akhilesh K. Verma
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	8562 - 8573
a	11.789 ± 0.001 Å
b	5.3518 ± 0.0005 Å
c	30.328 ± 0.003 Å
α	90°
β	95.048 ± 0.008°
γ	90°
Cell volume	1906 ± 0.3 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.071
Residual factor for significantly intense reflections	0.0532
Weighted residual factors for significantly intense reflections	0.1211
Weighted residual factors for all reflections included in the refinement	0.1282
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	4027562.cif
201982	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4027562.cif
178454	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 4/02/75.	4027562.cif
81646	2013-04-15	cif/ Adding structures of 4027562 via cif-deposit CGI script.	4027562.cif