Effect of substitution on molecular conformation and packing features in a series of aryl substituted ethyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates
Nayak, Susanta K.; Venugopala, K. N.; Chopra, Deepak; Vasu,; Row, T. N. Guru; CrystEngComm 12 (2010) 1205–; doi:10.1039/b919648j

data_7212101
_publ_section_title
;
 Effect of substitution on molecular conformation and packing features in
 a series of aryl substituted
 ethyl-6-methyl-4-phenyl-2-thioxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1205
_journal_paper_doi               10.1039/b919648j
_journal_volume                  12
_journal_year                    2010
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C14 H15 Cl N2 O2 S'
_chemical_formula_sum            'C14 H15 Cl N2 O2 S'
_chemical_formula_weight         310.80
_chemical_name_common
;
4-(2-chloro-phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-
pyrimidine-5-carboxylic acid ethyl ester
;
_chemical_name_systematic
;
4-(2-chloro-phenyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-pyrimidine-5-
carboxylic acid ethyl ester
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                81.012(5)
_cell_angle_beta                 64.177(5)
_cell_angle_gamma                64.737(5)
_cell_formula_units_Z            4
_cell_length_a                   11.534(5)
_cell_length_b                   12.540(5)
_cell_length_c                   12.618(5)
_cell_measurement_reflns_used    400
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      0.98
_cell_volume                     1484.7(11)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_molecular_graphics
'Ortep-3 for Windows (Farrugia, 1997) and CAMERON (Watkin et al., 1993)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
1 omega -68.00 -34.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -17.0427 179.0000 -180.0000 34

2 omega -78.00 -45.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -17.0427 179.0000 -150.0000 33

3 omega -79.00 2.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -17.0427 -77.0000 30.0000 81

4 omega 62.00 89.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 18.9177 77.0000 -180.0000 27

5 omega -10.00 19.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 18.9177 77.0000 -180.0000 29

6 omega -24.00 40.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 18.9177 -37.0000 30.0000 64

7 omega -90.00 9.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -17.0427 -37.0000 150.0000 99

8 omega -94.00 -34.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -17.0427 179.0000 -90.0000 60

9 omega -43.00 55.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -17.0427 37.0000 -30.0000 98

10 omega -11.00 89.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 18.9177 77.0000 -60.0000 100

11 omega -49.00 41.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- 18.9177 -62.0000 178.0000 90

12 omega -85.00 5.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -17.0427 -62.0000 44.0000 90

13 omega -94.00 -34.00 1.0000 20.0000
omega____ theta____ kappa____ phi______ frames
- -17.0427 179.0000 30.0000 60

;
_diffrn_measurement_device_type  'Goniometer Xcalibur, detector: Eos (Nova)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0264070628
_diffrn_orient_matrix_UB_12      -0.0123140155
_diffrn_orient_matrix_UB_13      -0.0716751863
_diffrn_orient_matrix_UB_21      -0.0308146323
_diffrn_orient_matrix_UB_22      0.0292794918
_diffrn_orient_matrix_UB_23      -0.0115785972
_diffrn_orient_matrix_UB_31      0.0194441842
_diffrn_orient_matrix_UB_32      0.0295960308
_diffrn_orient_matrix_UB_33      -0.0176174689
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0912
_diffrn_reflns_av_sigmaI/netI    0.0979
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            22805
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_T_max  0.9461
_exptl_absorpt_correction_T_min  0.8962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.221
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         5214
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.1149
_refine_ls_R_factor_gt           0.0462
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0576P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                2745
_reflns_number_total             5214
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b919648j.txt
_cod_data_source_block           s2cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7212101