Insights into conformational and packing features in a series of aryl substituted ethyl-6-methyl-4-phenyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates
Nayak, Susanta K.; Venugopala, K. N.; Chopra, Deepak; Row, T. N. Guru; CrystEngComm 13 (2011) 591–; doi:10.1039/c0ce00045k

data_7205101
_publ_section_title
;
 Insights into conformational and packing features in a series of aryl
 substituted
 ethyl-6-methyl-4-phenyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylates
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              591
_journal_paper_doi               10.1039/c0ce00045k
_journal_volume                  13
_journal_year                    2011
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C14 H15 F N2 O3'
_chemical_formula_sum            'C14 H15 F N2 O3'
_chemical_formula_weight         278.28
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 106.972(5)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.829(4)
_cell_length_b                   7.2551(12)
_cell_length_c                   24.285(4)
_cell_measurement_reflns_used    401
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      0.98
_cell_volume                     2667.4(9)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (2009)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d
;
_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      120(2)
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
1 omega -62.00 -2.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -17.1989 104.0000 35.0000 60

2 omega -35.00 8.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -17.1989 37.0000 -180.0000 43

3 omega 21.00 52.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -17.1989 37.0000 -180.0000 31

4 omega -64.00 56.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -17.1989 0.0000 0.0000 120

5 omega -11.00 89.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 19.0739 77.0000 -120.0000 100

6 omega -11.00 89.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 19.0739 77.0000 30.0000 100

7 omega 34.00 95.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 19.0739 179.0000 150.0000 61

8 omega -17.00 63.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 19.0739 -104.0000 -65.0000 80

9 omega -7.00 92.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 19.0739 37.0000 -150.0000 99

10 omega 35.00 95.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- 19.0739 -179.0000 -78.0000 60

11 omega -90.00 -37.00 1.0000 6.0000
omega____ theta____ kappa____ phi______ frames
- -17.1989 -37.0000 -120.0000 53

;
_diffrn_measurement_device_type  'Goniometer Xcalibur, detector: Eos (Nova)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0187237247
_diffrn_orient_matrix_UB_12      -0.0307237532
_diffrn_orient_matrix_UB_13      0.0282290082
_diffrn_orient_matrix_UB_21      -0.0859907631
_diffrn_orient_matrix_UB_22      -0.0092415542
_diffrn_orient_matrix_UB_23      -0.0075452043
_diffrn_orient_matrix_UB_31      0.0637226165
_diffrn_orient_matrix_UB_32      -0.0836934899
_diffrn_orient_matrix_UB_33      -0.0085524533
_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  0.0839
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18255
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.11
_exptl_absorpt_coefficient_mu    0.108
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.9644
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         2619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0693
_refine_ls_R_factor_gt           0.0571
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0706P)^2^+3.1349P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1427
_reflns_number_gt                2136
_reflns_number_total             2619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00045K.TXT
_cod_data_source_block           lt04fp
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7205101