Crystallography Open Database

Information card for entry 1557305

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Structure parameters

Chemical name	(3<i>S</i>,5<i>R</i>,6<i>S</i>)-Diphenylmethyl 1-oxo-6-bromopenicillanate
Formula	C21 H20 Br N O4 S
Calculated formula	C21 H20 Br N O4 S
SMILES	Br[C@@H]1[C@H]2S(=O)C([C@@H](N2C1=O)C(=O)OC(c1ccccc1)c1ccccc1)(C)C
Title of publication	(3<i>S</i>,5<i>R</i>,6<i>S</i>)-Diphenylmethyl 1-oxo-6-bromopenicillanate
Authors of publication	Soundararajan, Krishnan; Sethuraman, Velusamy; Thanigaimani, Kaliyaperumal
Journal of publication	IUCrData
Year of publication	2020
Journal volume	5
Journal issue	2
Pages of publication	x200143
a	11.076 ± 0.002 Å
b	11.076 ± 0.002 Å
c	16.478 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2021.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0828
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.0685
Weighted residual factors for all reflections included in the refinement	0.0834
Goodness-of-fit parameter for all reflections included in the refinement	0.886
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557305.cif 1557305.hkl
248073	2020-02-12	cif/ hkl/ Adding structures of 1557305 via cif-deposit CGI script.	1557305.cif 1557305.hkl