Crystallography Open Database

Information card for entry 7220190

7220189 << 7220190 >> 7220191

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Structure parameters

Common name	azaborneol
Chemical name	Dimethyl 4-hydroxy-1,4-dihydrobenzo(b)[1,4]azaborinine-2,3-dicarboxylate
Formula	C12 H12 B N O5
Calculated formula	C12 H12 B N O5
SMILES	B1(C(=C(Nc2ccccc12)C(=O)OC)C(=O)OC)O
Title of publication	Synthesis of Benzofused 1,4-Azaborinols via [4+2] Annulation Strategy and its Application in Indole Synthesis
Authors of publication	Chinnapattu, Murugan; Sathiyanarayanan, Kulathu Iyer; Iyer, Pravin S.
Journal of publication	RSC Adv.
Year of publication	2015
a	9.7056 ± 0.0003 Å
b	4.7659 ± 0.0001 Å
c	26.0338 ± 0.0008 Å
α	90°
β	96.367 ± 0.002°
γ	90°
Cell volume	1196.79 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.038
Residual factor for significantly intense reflections	0.0335
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.1114
Goodness-of-fit parameter for all reflections included in the refinement	2.051
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.	7220190.cif
176429	2016-02-13	cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary.	7220190.cif
135754	2015-05-08	cif/ Adding structures of 7220190 via cif-deposit CGI script.	7220190.cif