[Open access]

[Contents scheme]

Acta Cryst. (2013). E69, o708
[ doi:10.1107/S1600536813009598 ]

(Z)-3-(3,4-Dimethoxybenzyl)-1,5-benzothiazepin-4(5H)-one

R. Selvakumar, M. Bakthadoss, S. Vijayakumar and S. Murugavel


Key indicators

checkCIF/PLATON results

No syntax errors found




Alert level B REFLT01_ALERT_1_B The number of symmetry-independent reflections cannot exceed the total number of reflections measured Number of symmetry-independent reflections = 13227 Total number of reflections = 13222 PLAT021_ALERT_1_B Ratio Unique / Expected Reflections too High ... 4.741
Alert level C PLAT029_ALERT_3_C _diffrn_measured_fraction_theta_full Low ....... 0.974 PLAT030_ALERT_1_C _diffrn_reflns_number .LT. _reflns_number_total ? PLAT230_ALERT_2_C Hirshfeld Test Diff for C1 -- C9 .. 5.8 su PLAT906_ALERT_3_C Large K value in the Analysis of Variance ...... 3.784 PLAT910_ALERT_3_C Missing # of FCF Reflections Below Th(Min) ..... 1 PLAT911_ALERT_3_C Missing # FCF Refl Between THmin & STh/L= 0.589 31 PLAT920_ALERT_1_C Theta(Max) in CIF and FCF Differ by ........... 0.12 Deg.
Alert level G PLAT005_ALERT_5_G No _iucr_refine_instructions_details in the CIF ? PLAT007_ALERT_5_G Note: Number of Unrefined D-H Atoms ............ 1 PLAT199_ALERT_1_G Check the Reported _cell_measurement_temperature 293 K PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature 293 K PLAT870_ALERT_4_G ALERTS Related to Twinning Effects Suppressed .. ! PLAT931_ALERT_5_G Check Twin Law ( )[ 1-1 0] Estimated BASF 0.33 PLAT931_ALERT_5_G Check Twin Law ( )[ 1-1 0] Estimated BASF 0.33
0 ALERT level A = Most likely a serious problem - resolve or explain 2 ALERT level B = A potentially serious problem, consider carefully 7 ALERT level C = Check. Ensure it is not caused by an omission or oversight 7 ALERT level G = General information/check it is not something unexpected 6 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 4 ALERT type 3 Indicator that the structure quality may be low 1 ALERT type 4 Improvement, methodology, query or suggestion 4 ALERT type 5 Informative message, check

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