Crystallography Open Database

Information card for entry 7240561

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Structure parameters

Formula	C25 H22 N2 O3
Calculated formula	C25 H22 N2 O3
SMILES	O1[C@@H]([C@@H](O)[C@](O)(c2ccccc2)c2c1n(nc2C)c1ccccc1)c1ccccc1.O1[C@H]([C@H](O)[C@@](O)(c2ccccc2)c2c1n(nc2C)c1ccccc1)c1ccccc1
Title of publication	Cascade annulation reaction (CAR): highly diastereoselective synthesis of pyranopyrazole scaffolds
Authors of publication	Bakthadoss, Manickam; Surendar, Manickam
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	32
Pages of publication	19003 - 19007
a	11.2883 ± 0.0004 Å
b	9.8313 ± 0.0004 Å
c	18.7276 ± 0.0007 Å
α	90°
β	101.498 ± 0.004°
γ	90°
Cell volume	2036.65 ± 0.14 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0809
Residual factor for significantly intense reflections	0.0497
Weighted residual factors for significantly intense reflections	0.1155
Weighted residual factors for all reflections included in the refinement	0.1334
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
301870 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure.	7240561.cif
258001	2020-10-06	cif/ Updating files of 7240561, 7240562 Original log message: Adding full bibliography for 7240561--7240562.cif.	7240561.cif
252204	2020-05-20	cif/ Adding structures of 7240561, 7240562 via cif-deposit CGI script.	7240561.cif