Crystal structure of 2-benzylamino-4-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5<i>H</i>-cyclohepta[<i>b</i>]pyridine-3-carbonitrile
Nagalakshmi, R. A.; Suresh, J.; Maharani, S.; Kumar, R. Ranjith; Lakshman, P. L. Nilantha; Acta Crystallographica Section E 70 (2014) 525–527; doi:10.1107/S1600536814024878

data_2240228
_publ_section_title
;
 Crystal structure of
 2-benzylamino-4-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5<i>H</i>-cyclohepta[<i>b</i>]pyridine-3-carbonitrile
;
_journal_coeditor_code           SU5014
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              525
_journal_page_last               527
_journal_paper_doi               10.1107/S1600536814024878
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C25 H25 N3 O'
_chemical_formula_moiety         'C25 H25 N3 O'
_chemical_formula_sum            'C25 H25 N3 O'
_chemical_formula_weight         383.48
_chemical_name_systematic
2-Benzylamino-4-(4-methoxyphenyl)-6,7,8,9-tetrahydro-5<i>H</i>-cyclohepta[<i>b</i>]pyridine-3-carbonitrile
_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-2014/6
_cell_angle_alpha                72.779(2)
_cell_angle_beta                 81.0330(10)
_cell_angle_gamma                76.4570(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8509(2)
_cell_length_b                   9.6364(3)
_cell_length_c                   12.9090(4)
_cell_measurement_reflns_used    2000
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      2
_cell_volume                     1017.97(5)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  ' Bruker Kappa APEXII'
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         2.258
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_description       block
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.125
_refine_ls_extinction_coef       0.028(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2008)
;
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         3798
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0348
_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^)+(0.0427P)^2^+0.1900P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                3177
_reflns_number_total             3798
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5014sup1.cif
_cod_data_source_block           I
_cod_database_code               2240228
_cod_database_fobs_code          2240228
_shelx_hkl_checksum              60693
_shelx_res_checksum              91386
_shelxl_version_number           2014/6