Crystallography Open Database

Information card for entry 7222018

7222017 << 7222018 >> 7222019

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Structure parameters

Formula	C30 H27 N3 O3 S
Calculated formula	C30 H27 N3 O3 S
SMILES	S(=O)(=O)(N1C2N(N(C(=O)c3ccccc3)Cc3c1cccc3)CCc1ccccc21)c1ccc(cc1)C
Title of publication	Efficient [4+3] Cycloaddition Reaction of aza-o-Quinodimethanes with C,N-cyclic Azomethine Imines: Stereoselective Synthesis of 1,2,4-Triazepines
Authors of publication	Wang, Jian; chen, lei; yang, gongming; jia, qianfa; wei, jia; Du, Zhiyun
Journal of publication	RSC Adv.
Year of publication	2015
a	10.029 ± 0.005 Å
b	12.96 ± 0.006 Å
c	21.156 ± 0.008 Å
α	90°
β	115.278 ± 0.018°
γ	90°
Cell volume	2486 ± 2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.052
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0997
Weighted residual factors for all reflections included in the refinement	0.1094
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
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.	7222018.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7222018.cif
154314	2015-09-05	cif/ Adding structures of 7222018 via cif-deposit CGI script.	7222018.cif