5-Amino-4-(4-methoxyphenyl)-2-phenyl-7-(pyrrolidin-1-yl)-1,6-naphthyridine-8-carbonitrile
R.Sankaranarayanan; S.Shanmuga Sundara Raj; D.Velmurugan; Hoong-Kun Fun; V.Raghukumar; V.T.Ramakrishnan; Acta Crystallographica Section C 55 (1999) 1670–1672; doi:10.1107/S0108270199007829

data_2009032
_publ_section_title
5-Amino-4-(4-methoxyphenyl)-2-phenyl-7-(pyrrolidin-1-yl)-1,6-naphthyridine-8-carbonitrile
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1670
_journal_page_last               1672
_journal_paper_doi               10.1107/S0108270199007829
_journal_volume                  55
_journal_year                    1999
_chemical_formula_sum            'C26 H23 N5 O'
_chemical_formula_weight         421.49
_chemical_name_systematic
;\
5-amino-4-(4-methoxyphenyl)-2-phenyl-7-(pyrrolidin-1-yl)-1,6-naphthyridine\
-8-carbonitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.0470(10)
_cell_angle_beta                 95.8040(10)
_cell_angle_gamma                90.3180(10)
_cell_formula_units_Z            4
_cell_length_a                   9.68080(10)
_cell_length_b                   11.4468(2)
_cell_length_c                   19.85570(10)
_cell_measurement_reflns_used    6064
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.16
_cell_measurement_theta_min      2.75
_cell_volume                     2154.84(5)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material
;
SHELXTL and PARST (Nardelli, 1995)
;
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type
;
Siemens SMART CCD area detector diffractometer
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0564
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13995
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.262
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         9533
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0622
_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^)+(0.0549P)^2^+0.6740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1603
_reflns_number_gt                6085
_reflns_number_total             9533
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            na1423.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               2009032