Crystallography Open Database

Information card for entry 7220976

7220975 << 7220976 >> 7220977

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Structure parameters

Formula	C29 H23 N O4
Calculated formula	C29 H23 N O4
SMILES	o1c2c3c(ccc2c(c2ccccc2)c(C#N)c1=O)cc(OC(=O)C[C@H]1[C@H]2C[C@@H](C1)CC2)cc3.o1c2c3c(ccc2c(c2ccccc2)c(C#N)c1=O)cc(OC(=O)C[C@@H]1[C@@H]2C[C@H](C1)CC2)cc3
Title of publication	Packing Directed Beneficial Role of 3-D Rigid Alicyclic Arms on Templated Molecular Aggregation Problem
Authors of publication	Kumar, Sunil; Singh, Punita; Srivastava, Ritu; Ghosh, Subrata
Journal of publication	RSC Adv.
Year of publication	2015
a	31.1736 ± 0.0009 Å
b	9.5651 ± 0.0002 Å
c	8.0016 ± 0.0003 Å
α	90°
β	91.296 ± 0.003°
γ	90°
Cell volume	2385.3 ± 0.12 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0783
Residual factor for significantly intense reflections	0.0659
Weighted residual factors for significantly intense reflections	0.1911
Weighted residual factors for all reflections included in the refinement	0.2066
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7220976.cif
139908	2015-07-02	cif/ Adding structures of 7220976 via cif-deposit CGI script.	7220976.cif