Crystallography Open Database

Information card for entry 7219331

7219330 << 7219331 >> 7219332

Preview

Coordinates	7219331.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H33 N5 O
Calculated formula	C33 H33 N5 O
SMILES	[nH]1c2cc3=NC(N(c3cc2c2c1cc1=NC(N(c1c2)c1ccccc1)(C)C)c1ccccc1)(C)C.O=C(C)C
Title of publication	An enzymatic route to a benzocarbazole framework using bacterial CotA laccase
Authors of publication	Sousa, Ana Catarina; Piedade, M. Fátima M. M.; Martins, Lígia O.; Robalo, M. Paula
Journal of publication	Green Chem.
Year of publication	2015
Journal volume	17
Journal issue	3
Pages of publication	1429
a	11.9187 ± 0.0017 Å
b	9.8408 ± 0.0015 Å
c	24.353 ± 0.004 Å
α	90°
β	102.942 ± 0.006°
γ	90°
Cell volume	2783.8 ± 0.7 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.1543
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1185
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	0.889
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
180524 (current)	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 7/21/93.	7219331.cif
135060	2015-04-06	cif/ Updating files of 7219331 Original log message: Adding full bibliography for 7219331.cif.	7219331.cif
130006	2015-01-20	cif/ Adding structures of 7219331 via cif-deposit CGI script.	7219331.cif