Crystal structure of methyl (2<i>Z</i>)-3-(4-chlorophenyl)-2-[(3-methyl-1<i>H</i>-indol-1-yl)methyl]prop-2-enoate
Selvanayagam, S.; Sridhar, B.; Kathiravan, S.; Raghunathan, R.; Acta Crystallographica Section E 71 (2015) 720–722; doi:10.1107/S2056989015010002

data_2240800
_publ_section_title
;
 Crystal structure of methyl
 (2<i>Z</i>)-3-(4-chlorophenyl)-2-[(3-methyl-1<i>H</i>-indol-1-yl)methyl]prop-2-enoate
;
_journal_coeditor_code           SU5135
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              720
_journal_page_last               722
_journal_paper_doi               10.1107/S2056989015010002
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C20 H18 Cl N O2'
_chemical_formula_moiety         'C20 H18 Cl N O2'
_chemical_formula_sum            'C20 H18 Cl N O2'
_chemical_formula_weight         339.80
_chemical_name_systematic
;Methyl
(2<i>Z</i>)-3-(4-chlorophenyl)-2-[(3-methyl-1<i>H</i>-indol-1-yl)methyl]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                 94.7870(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.5867(5)
_cell_length_b                   15.9077(8)
_cell_length_c                   10.8902(6)
_cell_measurement_reflns_used    12437
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.3
_cell_volume                     1654.99(15)
_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, 2015)
;
_computing_structure_solution
;
SHELXS1997 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_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  0.0261
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            19078
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.011
_diffrn_reflns_theta_min         2.272
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         3944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0722P)^2^+0.3404P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1184
_refine_ls_wR_factor_ref         0.1266
_reflns_number_gt                3313
_reflns_number_total             3944
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            su5135sup1.cif
_cod_data_source_block           I
_cod_database_code               2240800
_cod_database_fobs_code          2240800
_shelx_hkl_checksum              29025
_shelx_res_checksum              1427
_shelxl_version_number           20.13