<i>n</i>-Butyl 2-(3-chloro-1,2-dihydropyrazin-2-ylidene)-2-cyanoacetate
Stefańska, Anita; Ossowski, Tadeusz; Ponikiewski, Łukasz; Acta Crystallographica Section E 65 (2009) o2157–o2158; doi:10.1107/S1600536809031870

data_2223163
_publ_section_title
;
 <i>n</i>-Butyl
 2-(3-chloro-1,2-dihydropyrazin-2-ylidene)-2-cyanoacetate
;
_journal_coeditor_code           NG2612
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2157
_journal_page_last               o2158
_journal_paper_doi               10.1107/S1600536809031870
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C11 H12 Cl1 N3 O2'
_chemical_formula_moiety         'C11 H12 Cl1 N3 O2'
_chemical_formula_sum            'C11 H12 Cl N3 O2'
_chemical_formula_weight         253.69
_chemical_name_systematic
;
<i>n</i>-Butyl 2-(3-chloro-1,2-dihydropyrazin-2-ylidene)-2-cyanoacetate
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 95.80(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.918(3)
_cell_length_b                   25.642(7)
_cell_length_c                   10.573(4)
_cell_measurement_reflns_used    1500
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      32.2736
_cell_measurement_theta_min      2.5199
_cell_volume                     1326.5(10)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2006)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8.1883
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Oxford Diffraction KM-4/Xcalibur diffractometer
with a Sapphire2 (large Be window) detector
;
_diffrn_measurement_method       '0.75\% wide \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4629
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.923
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   '(CrysAlis Pro; Oxford Diffraction, 2007)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.27
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.574
_exptl_crystal_size_mid          0.111
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.226
_refine_ls_abs_structure_details 'Flack (1983), 466 Friedel pairs'
_refine_ls_abs_structure_Flack   0.05(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1687
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0672
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1833P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1242
_refine_ls_wR_factor_ref         0.1564
_reflns_number_gt                1219
_reflns_number_total             1687
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2612.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Gaussian' changed to 'gaussian'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Gaussian' changed to
'gaussian' 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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1326.7(9)
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C11 H12 Cl1 N3 O2'
_cod_database_code               2223163
_cod_database_fobs_code          2223163