HTTP/1.1 200 OK Date: Mon, 26 Sep 2005 12:57:31 GMT Server: Apache/1.3.33 (Unix) mod_perl/1.29 Connection: close Content-Type: text/html; charset=ISO-8859-1 checkCIF/PLATON report (basic structural check)

checkCIF/PLATON report (basic structural check)

No syntax errors found.                               CIF dictionary
Please wait while processing .... Interpreting this report
Datablock: 01cce003
Bond precision: C-C = 0.0031 A Wavelength=0.71073
Cell: a=12.6651(5) b=13.6078(7) c=12.3362(5)
alpha=90 beta=95.807(3) gamma=90
Calculated Reported
Volume 2115.16(16) 2115.16(16)
Space group P 21/c P2(1)/c
Hall group -P 2ybc ?
Moiety formula C22 H28 N4 O2 ?
Sum formula C22 H28 N4 O2 C22 H28 N4 O2
Mr 380.48 380.48
Dx,g cm-3 1.195 1.195
Z 4 4
Mu (mm-1) 0.078 0.078
F000 816.0 816.0
F000' 816.31
h,k,lmax 14,15,13 14,15,13
Nref 3039 3030
Tmin,Tmax 0.985,0.992 0.984,0.992
Tmin' 0.985
Correction method= 'MULTI-SCAN'
Data completeness= Ratio = 1.00 Theta(max)= 23.26
R(reflections)= 0.0443( 2264) wR2(reflections)= 0.1216( 3030)
S = 0.968 Npar= 366

The following ALERTS were generated. Each ALERT has the format
Click on the hyperlinks for more details of the test.

Alert level A PLAT027_ALERT_3_A _diffrn_reflns_theta_full (too) Low ............ 23.26 Deg.
Alert level B THETM01_ALERT_3_B The value of sine(theta_max)/wavelength is less than 0.575 Calculated sin(theta_max)/wavelength = 0.5556
Alert level C REFNR01_ALERT_3_C Ratio of reflections to parameters is < 10 for a centrosymmetric structure sine(theta)/lambda 0.5556 Proportion of unique data used 1.0000 Ratio reflections to parameters 8.2787 PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical . ? PLAT088_ALERT_3_C Poor Data / Parameter Ratio .................... 8.28 PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.95 Ratio PLAT320_ALERT_2_C Check Hybridisation of C18 in Main Residue . ?
1 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 5 ALERT level C = Check and explain 0 ALERT level G = General alerts; check 1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 1 ALERT type 2 Indicator that the structure model may be wrong or deficient 5 ALERT type 3 Indicator that the structure quality may be low 0 ALERT type 4 Improvement, methodology, query or suggestion

Publication of your CIF in IUCr journals

A basic structural check has been run on your CIF. These basic checks will be run on all CIFs submitted for publication in IUCr journals (Acta Crystallographica, Journal of Applied Crystallography, Journal of Synchrotron Radiation); however, if you intend to submit to Acta Crystallographica Section C or E, you should make sure that full publication checks are run on the final version of your CIF prior to submission.

Publication of your CIF in other journals

Please refer to the Notes for Authors of the relevant journal for any special instructions relating to CIF submission.

PLATON version of 12/04/2005; check.def file version of 22/03/2005
Datablock 01cce003 - ellipsoid plot

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