(IUCr) Crystallography Journals Online checkcif report

[Contents scheme]

Acta Cryst. (2006). E62, o532-o533 [ doi:10.1107/S1600536805042881 ]

3-Isopropyl-2-phenoxy-5,6,7,8-tetrahydro-1-benzothieno[2,3-d]pyrimidin-4(3H)-one

X.-H. Zeng, M.-W. Ding and H.-W. He

Online 11 January 2006

Key indicators

Single-crystal X-ray study
T = 292 K
Mean (C-C) = 0.007 Å
Disorder in main residue
R factor = 0.060
wR factor = 0.169
Data-to-parameter ratio = 15.0

checkCIF/PLATON results

No syntax errors found




Alert level B
PLAT242_ALERT_2_B Check Low       Ueq as Compared to Neighbors for        C14     
PLAT331_ALERT_2_B Small Average Phenyl C-C Dist.   C14    -C19           1.35 Ang.  

Alert level C
PLAT066_ALERT_1_C Predicted and Reported Transmissions Identical .          ?
PLAT166_ALERT_4_C S.U's Given on Coordinates for calc-flagged ....        H10     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for         O2     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C16     
PLAT241_ALERT_2_C Check High      Ueq as Compared to Neighbors for        C18     
PLAT242_ALERT_2_C Check Low       Ueq as Compared to Neighbors for        C17     
PLAT301_ALERT_3_C Main Residue  Disorder .........................       8.00 Perc. 
PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ...          7       

Alert level G
REFLT03_ALERT_4_G Please check that the estimate of the number of Friedel pairs is
            correct. If it is not, please give the correct count in the
            _publ_section_exptl_refinement section of the submitted CIF.
           From the CIF: _diffrn_reflns_theta_max           26.99
           From the CIF: _reflns_number_total               3473
           Count of symmetry unique reflns         2110
           Completeness (_total/calc)            164.60%
           TEST3: Check Friedels for noncentro structure
           Estimate of Friedel pairs measured      1363
           Fraction of Friedel pairs measured     0.646
           Are heavy atom types Z>Si present        yes

   0 ALERT level A = In general: serious problem
   2 ALERT level B = Potentially serious problem
   8 ALERT level C = Check and explain
   1 ALERT level G = General alerts; check

   1 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   6 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
   2 ALERT type 4 Improvement, methodology, query or suggestion