4-Chloro-<i>N</i>-(isoquinolin-3-yl)butanamide
Loganathan, C.; Ananad, S. Athavan Alias; Alphonsa, A. Therasa; Kabilan, S.; Selvanayagam, S.; IUCrData 1 (2016) x161290–; doi:10.1107/S2414314616012906

data_1543889
_publ_section_title
;
 4-Chloro-<i>N</i>-(isoquinolin-3-yl)butanamide
;
_journal_coeditor_code           BT4019
_journal_issue                   8
_journal_name_full               IUCrData
_journal_page_first              x161290
_journal_paper_doi               10.1107/S2414314616012906
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C13 H13 Cl N2 O'
_chemical_formula_moiety         'C13 H13 Cl N2 O'
_chemical_formula_sum            'C13 H13 Cl N2 O'
_chemical_formula_weight         248.70
_chemical_name_systematic
;
4-Chloro-<i>N</i>-(isoquinolin-3-yl)butanamide
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                78.591(9)
_cell_angle_beta                 80.188(7)
_cell_angle_gamma                74.418(10)
_cell_formula_units_Z            2
_cell_length_a                   5.263(3)
_cell_length_b                   9.782(5)
_cell_length_c                   12.795(6)
_cell_measurement_reflns_used    2288
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.8
_cell_measurement_theta_min      3.2
_cell_volume                     617.2(6)
_computing_cell_refinement
;
<i>CrystalClear SM-Expert</i> (Rigaku, 2011)
;
_computing_data_collection
;
<i>CrystalClear SM-Expert</i> (Rigaku, 2011)
;
_computing_data_reduction
;
<i>CrystalClear SM-Expert</i> (Rigaku, 2011)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015) and PLATON (Spek, 2009)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Rigaku Saturn724+ area-dectector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1240
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3534
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.646
_diffrn_reflns_theta_min         3.274
_exptl_absorpt_coefficient_mu    0.294
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_description       Prism
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.513
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2746
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1016P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1786
_refine_ls_wR_factor_ref         0.2273
_reflns_number_gt                1546
_reflns_number_total             2746
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4019sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        617.2(5)
_cod_database_code               1543889
_cod_database_fobs_code          1543889
_shelx_hkl_checksum              79775
_shelx_res_checksum              86544