Crystallography Open Database

Information card for entry 7218444

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Structure parameters

Chemical name	dimethyl 2-(4-tert-butylphenyl)-3-phenyl-3,4-dihydroquinazolin-4-yl phosphonate
Formula	C26 H29 N2 O3 P
Calculated formula	C26 H29 N2 O3 P
SMILES	C1(c2ccccc2N=C(c2ccc(cc2)C(C)(C)C)N1c1ccccc1)P(=O)(OC)OC
Title of publication	C-N and C-P bond formation via cross dehydrative coupling reaction: an efficient synthesis of novel 3,4-dihydroquinazolines
Authors of publication	Reddy, Kallu Rajender; Saidulu, G.; Kumar, R. Arun; Anitha, T.; Srinivasulu, A.; Balasubramanian, Sridhar; Liu, Shiuh-Tzung
Journal of publication	RSC Adv.
Year of publication	2014
a	14.6985 ± 0.0013 Å
b	11.7586 ± 0.001 Å
c	13.8686 ± 0.0012 Å
α	90°
β	103.257 ± 0.001°
γ	90°
Cell volume	2333.1 ± 0.4 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0402
Residual factor for significantly intense reflections	0.0365
Weighted residual factors for significantly intense reflections	0.0995
Weighted residual factors for all reflections included in the refinement	0.1032
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301864 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure.	7218444.cif
180515	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/84.	7218444.cif
125315	2014-10-14	cif/ Adding structures of 7218442, 7218443, 7218444 via cif-deposit CGI script.	7218444.cif