Synthesis and Crystal Structure of 3,5-dicyano-2,6-dimethyl-4-phenyl-1,4-dihydropyridine
Mahendra, M.; Doreswamy, B. H.; Adlakha, Priti; Raval, Kena; Varu, Bharat; Shah, Anamik; Sridhar, M. A.; Prasad, J. S.; Analytical Sciences: X-ray Structure Analysis Online 19 (2003) x55–x56; doi:10.2116/analscix.19.x55

data_1100677
_publ_section_title
;
 Synthesis and Crystal Structure of
 3,5-dicyano-2,6-dimethyl-4-phenyl-1,4-dihydropyridine
;
_journal_name_full
;
 Analytical Sciences: X-ray Structure Analysis Online
;
_journal_page_first              x55
_journal_page_last               x56
_journal_paper_doi               10.2116/analscix.19.x55
_journal_volume                  19
_journal_year                    2003
_chemical_formula_moiety         'C15 H13 N3'
_chemical_formula_sum            'C15 H13 N3'
_chemical_formula_weight         235.28
_chemical_name_systematic
;
3,5-dicyano-2,6-dimethyl-4-phenyl-1,4-dihydropyridine
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 104.101(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.7220(7)
_cell_length_b                   11.4200(11)
_cell_length_c                   13.3070(12)
_cell_measurement_temperature    293
_cell_volume                     1285.5(2)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.866
_diffrn_measured_fraction_theta_max 0.866
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7541
_diffrn_reflns_theta_full        32.40
_diffrn_reflns_theta_max         32.40
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.074
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             496
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_Flack   none
_refine_ls_extinction_coef       0.087(10)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC^2^\L^3^/SIN(2\Q)]^-1/4^
_refine_ls_extinction_method     shelxl
_refine_ls_goodness_of_fit_ref   0.908
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    ?
_refine_ls_number_parameters     164
_refine_ls_number_reflns         4001
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.908
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0625
_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^)+(0.1190P)^2^+0.2704P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.2265
_reflns_number_gt                2190
_reflns_number_total             4001
_reflns_threshold_expression     I>2\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1100677