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Acta Cryst. (2012). E68, o3387-o3388
[ doi:10.1107/S1600536812046417 ]
Ethyl 4-({1-[2-(4-bromophenyl)-2-oxoethyl]-1H-1,2,3-triazol-4-yl}methoxy)-8-(trifluoromethyl)quinoline-3-carboxylate
A. M. Islor, B. Garudachari, K. N. Shivananda, T. Gerber, E. Hosten and R. Betz
Key indicators
- Single-crystal X-ray study
- T = 200 K
- Mean
![[sigma]](http://journals.iucr.org/logos/entities/sigma_rmgif.gif)
(C-C) = 0.005 Å
- R factor = 0.051
- wR factor = 0.141
- Data-to-parameter ratio = 17.7
checkCIF/PLATON results
No syntax errors found
Alert level C
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for N3
| Author Response: situation checked - synthetic protocol and analytical results are
in agreement with assignment of scattering sites
|
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C25
| Author Response: situation checked - synthetic protocol and analytical results are
in agreement with assignment of scattering sites
|
PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C26
| Author Response: situation checked - synthetic protocol and analytical results are
in agreement with assignment of scattering sites
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C10
| Author Response: situation checked - synthetic protocol and analytical results are
in agreement with assignment of scattering sites
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C21
| Author Response: situation checked - synthetic protocol and analytical results are
in agreement with assignment of scattering sites
|
PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C24
| Author Response: situation checked - synthetic protocol and analytical results are
in agreement with assignment of scattering sites
|
PLAT334_ALERT_2_C Small Average Benzene C-C Dist. C21 -C26 1.37 Ang.
| Author Response: larger thermal motion as becomes apparent in slightly elongated
thermal ellipsoids as hinted on by C level lerts PLAT241 and PLAT242 can be
considered as the reason for this alert
|
PLAT480_ALERT_4_C Long H...A H-Bond Reported H3 .. N3 .. 2.65 Ang.
| Author Response: contact is discussed in manuscript
|
PLAT905_ALERT_3_C Negative K value in the Analysis of Variance ... -0.818
PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 4
PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.600 3
PLAT913_ALERT_3_C Missing # of Very Strong Reflections in FCF .... 1
Alert level G
PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ?
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L= 0.600 18
0 ALERT level A = Most likely a serious problem - resolve or explain
0 ALERT level B = A potentially serious problem, consider carefully
12 ALERT level C = Check. Ensure it is not caused by an omission or oversight
2 ALERT level G = General information/check it is not something unexpected
0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
7 ALERT type 2 Indicator that the structure model may be wrong or deficient
4 ALERT type 3 Indicator that the structure quality may be low
2 ALERT type 4 Improvement, methodology, query or suggestion
1 ALERT type 5 Informative message, check
checkCIF publication errors
Alert level A
PUBL024_ALERT_1_A The number of authors is greater than 5.
Please specify the role of each of the co-authors
for your paper.
| Author Response: Islor, Garudachari, Shivananda -
synthesis, research and project settled around compound; Eric Hosten -
mounting and selecting of crystals which was very time-consuming due to
quality of sample; Thomas Gerber - initiator of this cooperation and
supervisor of Xray facility; Richard Betz - structure solution and
refinement as well as write up of this manuscript
|
1 ALERT level A = Data missing that is essential or data in wrong format
0 ALERT level G = General alerts. Data that may be required is missing
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