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_7205102
_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, C13 H12 F N2 O3, C H3'
_chemical_formula_sum            'C28 H30 F2 N4 O6'
_chemical_formula_weight         556.56
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 92.941(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0087(7)
_cell_length_b                   7.3445(4)
_cell_length_c                   29.8816(15)
_cell_measurement_reflns_used    540
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.97
_cell_measurement_theta_min      0.98
_cell_volume                     2632.0(2)
_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
_diffrn_detector_area_resol_mean 16.0839
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_details
;
1 omega -54.00 4.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- -17.0427 96.0000 172.0000 58

2 omega 13.00 51.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- -17.0427 53.0000 -53.0000 38

3 omega -5.00 83.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 19.0739 37.0000 120.0000 88

4 omega -11.00 77.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 19.0739 77.0000 -30.0000 88

5 omega -90.00 9.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- -17.0427 -37.0000 150.0000 99

6 omega -94.00 -34.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- -17.0427 179.0000 -30.0000 60

7 omega -87.00 -40.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- -17.0427 -53.0000 -17.0000 47

8 omega -51.00 40.00 1.0000 10.0000
omega____ theta____ kappa____ phi______ frames
- 19.0739 -53.0000 -126.0000 91

;
_diffrn_measurement_device_type  'Goniometer Xcalibur, detector: Eos (Nova)'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0471248803
_diffrn_orient_matrix_UB_12      0.0364363768
_diffrn_orient_matrix_UB_13      -0.0102735272
_diffrn_orient_matrix_UB_21      0.0142465702
_diffrn_orient_matrix_UB_22      0.0503096249
_diffrn_orient_matrix_UB_23      0.0197362307
_diffrn_orient_matrix_UB_31      0.0328860011
_diffrn_orient_matrix_UB_32      -0.0739510025
_diffrn_orient_matrix_UB_33      0.0083645841
_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  0.1127
_diffrn_reflns_av_sigmaI/netI    0.2378
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            30240
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.36
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.9881
_exptl_absorpt_correction_T_min  0.9775
_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    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ' Rod'
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         6454
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.809
_refine_ls_R_factor_all          0.1989
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0666P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1186
_reflns_number_gt                2388
_reflns_number_total             6454
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0CE00045K.TXT
_cod_data_source_block           lto4fb
_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      'P 21/n'
_cod_database_code               7205102