<i>tert</i>-Butyl 6-amino-5-cyano-2-(2-methoxyethyl)nicotinate
Chen, Yi-Ning; Zhao, Xing-Dong; Deng, Jie; Li, Qin-Geng; Acta Crystallographica Section E 68 (2012) o1375–; doi:10.1107/S1600536812014328

data_2234560
_publ_section_title
;
 <i>tert</i>-Butyl 6-amino-5-cyano-2-(2-methoxyethyl)nicotinate
;
_journal_coeditor_code           CV5269
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1375
_journal_paper_doi               10.1107/S1600536812014328
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C14 H19 N3 O3'
_chemical_formula_moiety         'C14 H19 N3 O3'
_chemical_formula_sum            'C14 H19 N3 O3'
_chemical_formula_weight         277.32
_chemical_melting_point          404.16
_chemical_name_systematic
;
<i>tert</i>-Butyl 6-amino-5-cyano-2-(2-methoxyethyl)nicotinate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_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                90.00
_cell_angle_beta                 99.853(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.1155(4)
_cell_length_b                   15.2482(5)
_cell_length_c                   19.4882(6)
_cell_measurement_reflns_used    2258
_cell_measurement_temperature    129.9
_cell_measurement_theta_max      29.0528
_cell_measurement_theta_min      2.8688
_cell_volume                     2961.58(18)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2010)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2010)
;
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      129.9
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Agilent Xcalibur Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5419
_diffrn_reflns_theta_full        24.99
_diffrn_reflns_theta_max         24.99
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2608
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0401
_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^)+(0.0438P)^2^+1.1844P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0919
_refine_ls_wR_factor_ref         0.1004
_reflns_number_gt                2094
_reflns_number_total             2608
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5269.cif
_cod_data_source_block           I
_cod_original_cell_volume        2961.59(18)
_cod_database_code               2234560
_cod_database_fobs_code          2234560