Methyl (2<i>Z</i>)-2-[(2-formyl-3-methyl-1<i>H</i>-indol-1-yl)methyl]-3-(4-methoxyphenyl)prop-2-enoate
Selvanayagam, S.; Sridhar, B.; Kathiravan, S.; Raghunathan, R.; Acta Crystallographica Section E 70 (2014) o431–o432; doi:10.1107/S1600536814005261

data_2239249
_publ_section_title
;
 Methyl
 (2<i>Z</i>)-2-[(2-formyl-3-methyl-1<i>H</i>-indol-1-yl)methyl]-3-(4-methoxyphenyl)prop-2-enoate
;
_journal_coeditor_code           ZQ2219
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o431
_journal_page_last               o432
_journal_paper_doi               10.1107/S1600536814005261
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C22 H21 N O4'
_chemical_formula_moiety         'C22 H21 N O4'
_chemical_formula_sum            'C22 H21 N O4'
_chemical_formula_weight         363.40
_chemical_name_systematic
'Methyl (2<i>Z</i>)-2-[(2-formyl-3-methyl-1<i>H</i>-indol-1-yl)methyl]-3-(4-methoxyphenyl)prop-2-enoate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 111.954(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.6009(13)
_cell_length_b                   10.7458(11)
_cell_length_c                   14.8937(16)
_cell_measurement_reflns_used    13428
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.2
_cell_volume                     1870.5(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXL2013 (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_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  0.0303
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21494
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.017
_diffrn_reflns_theta_min         1.813
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             768
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0748
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.3592P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                3214
_reflns_number_total             4462
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            zq2219sup1.cif
_cod_data_source_block           I
_cod_database_code               2239249
_cod_database_fobs_code          2239249
_shelx_hkl_checksum              16317
_shelx_res_checksum              59826
_shelxl_version_number           20.13