#------------------------------------------------------------------------------
#$Date: 2017-10-13 11:03:29 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/00/2210019.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2210019
loop_
_publ_author_name
Sadiq-ur-Rehman
'Ali, Saqib'
'Shahzadi, Saira'
'Parvez, Masood'
_publ_section_title
;
 (Z)-3-(4-Nitrophenyl)-2-phenyl-2-propenoic acid monohydrate
;
_journal_coeditor_code           WW2031
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3313
_journal_page_last               o3315
_journal_paper_doi               10.1107/S1600536806024329
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H11 N O4 , H2 O'
_chemical_formula_moiety         'C15 H11 N O4 , H2 O'
_chemical_formula_sum            'C15 H13 N O5'
_chemical_formula_weight         287.26
_chemical_name_common
;
(Z)-3-(4-Nitrophenyl)-2-phenyl-2-propenoic acid monohydrate
;
_chemical_name_systematic
;
(Z)-3-(4-Nitrophenyl)-2-phenyl-2-propenoic acid monohydrate
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.578(2)
_cell_length_b                   10.282(2)
_cell_length_c                   16.832(4)
_cell_measurement_reflns_used    26803
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.3
_cell_measurement_theta_min      3.5
_cell_volume                     1311.5(5)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Hooft, 1998)'
_computing_data_reduction        'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SAPI91 (Fan, 1991)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ'
_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  0.116
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26803
_diffrn_reflns_theta_full        28.3
_diffrn_reflns_theta_max         28.3
_diffrn_reflns_theta_min         3.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9868
_exptl_absorpt_correction_T_min  0.9804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.32
_refine_ls_abs_structure_details unk
_refine_ls_extinction_coef       0.026(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.08
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         1855
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.08
_refine_ls_R_factor_all          0.085
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.00
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.055P)²+0.248P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.089
_refine_ls_wR_factor_ref         0.114
_reflns_number_gt                1280
_reflns_number_total             1855
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ww2031.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2210019
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
O O1 0.3298(3) 0.5086(2) 0.00396(12) 0.0348(5) Uani d . 1
O O2 0.0644(3) 0.4546(2) -0.04433(13) 0.0338(5) Uani d . 1
H H2 0.0944 0.3801 -0.0290 0.051 Uiso calc R 1
O O3 0.1067(3) 0.6981(2) 0.36346(13) 0.0418(6) Uani d . 1
O O4 0.1798(3) 0.9013(2) 0.35863(13) 0.0440(6) Uani d . 1
N N1 0.1389(3) 0.7979(3) 0.32579(15) 0.0322(6) Uani d . 1
C C1 0.1942(4) 0.5385(3) -0.02945(16) 0.0265(6) Uani d . 1
C C2 0.1558(4) 0.6729(3) -0.06034(16) 0.0242(6) Uani d . 1
C C3 0.1413(4) 0.7754(3) -0.01089(17) 0.0272(6) Uani d . 1
H H3 0.1336 0.8579 -0.0361 0.033 Uiso calc R 1
C C4 0.1358(4) 0.7783(3) 0.07563(16) 0.0251(6) Uani d . 1
C C5 0.0641(4) 0.6773(3) 0.12139(16) 0.0257(7) Uani d . 1
H H5 0.0158 0.6032 0.0956 0.031 Uiso calc R 1
C C6 0.0623(4) 0.6838(3) 0.20360(17) 0.0259(7) Uani d . 1
H H6 0.0139 0.6150 0.2344 0.031 Uiso calc R 1
C C7 0.1327(4) 0.7929(3) 0.23976(16) 0.0255(6) Uani d . 1
C C8 0.1991(4) 0.8969(3) 0.19692(18) 0.0284(7) Uani d . 1
H H8 0.2440 0.9717 0.2231 0.034 Uiso calc R 1
C C9 0.1981(4) 0.8888(3) 0.11501(17) 0.0264(7) Uani d . 1
H H9 0.2408 0.9601 0.0847 0.032 Uiso calc R 1
C C10 0.1455(4) 0.6883(3) -0.14787(16) 0.0243(6) Uani d . 1
C C11 0.2193(4) 0.5976(3) -0.19887(18) 0.0250(6) Uani d . 1
H H11 0.2755 0.5230 -0.1772 0.030 Uiso calc R 1
C C12 0.2131(4) 0.6129(3) -0.28100(18) 0.0301(7) Uani d . 1
H H12 0.2641 0.5491 -0.3148 0.036 Uiso calc R 1
C C13 0.1314(4) 0.7223(3) -0.31343(18) 0.0315(7) Uani d . 1
H H13 0.1280 0.7346 -0.3693 0.038 Uiso calc R 1
C C14 0.0557(4) 0.8125(3) -0.26324(18) 0.0294(7) Uani d . 1
H H14 -0.0010 0.8868 -0.2850 0.035 Uiso calc R 1
C C15 0.0611(4) 0.7966(3) -0.18190(17) 0.0273(7) Uani d . 1
H H15 0.0072 0.8596 -0.1485 0.033 Uiso calc R 1
O O5 0.1257(3) 0.20779(19) -0.00282(14) 0.0388(6) Uani d D 1
H H51 0.1792 0.1621 -0.0347 0.047 Uiso d D 1
H H52 0.0401 0.1660 0.0125 0.047 Uiso d D 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1 O2 H2 109.5 ?
O3 N1 O4 122.4(3) y
O3 N1 C7 118.6(3) y
O4 N1 C7 119.0(3) y
O1 C1 O2 123.3(3) ?
O1 C1 C2 123.9(3) ?
O2 C1 C2 112.8(2) ?
C3 C2 C10 121.7(2) ?
C3 C2 C1 121.4(2) ?
C10 C2 C1 116.8(2) ?
C2 C3 C4 129.4(3) ?
C2 C3 H3 115.3 ?
C4 C3 H3 115.3 ?
C9 C4 C5 118.2(3) ?
C9 C4 C3 118.7(3) ?
C5 C4 C3 123.0(3) ?
C6 C5 C4 121.1(3) ?
C6 C5 H5 119.4 ?
C4 C5 H5 119.4 ?
C7 C6 C5 118.3(3) ?
C7 C6 H6 120.8 ?
C5 C6 H6 120.8 ?
C6 C7 C8 122.5(3) ?
C6 C7 N1 118.7(3) ?
C8 C7 N1 118.8(3) ?
C9 C8 C7 118.2(3) ?
C9 C8 H8 120.9 ?
C7 C8 H8 120.9 ?
C8 C9 C4 121.6(3) ?
C8 C9 H9 119.2 ?
C4 C9 H9 119.2 ?
C11 C10 C15 117.7(3) ?
C11 C10 C2 121.5(2) ?
C15 C10 C2 120.8(3) ?
C10 C11 C12 121.7(3) ?
C10 C11 H11 119.1 ?
C12 C11 H11 119.1 ?
C11 C12 C13 119.6(3) ?
C11 C12 H12 120.2 ?
C13 C12 H12 120.2 ?
C14 C13 C12 119.1(3) ?
C14 C13 H13 120.4 ?
C12 C13 H13 120.4 ?
C13 C14 C15 121.1(3) ?
C13 C14 H14 119.5 ?
C15 C14 H14 119.5 ?
C14 C15 C10 120.8(3) ?
C14 C15 H15 119.6 ?
C10 C15 H15 119.6 ?
H51 O5 H52 107.2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O1 C1 1.211(3) y
O2 C1 1.332(4) y
O2 H2 0.8400 ?
O3 N1 1.231(3) y
O4 N1 1.238(3) y
N1 C7 1.450(4) y
C1 C2 1.505(4) ?
C2 C3 1.347(4) ?
C2 C10 1.484(4) ?
C3 C4 1.457(4) ?
C3 H3 0.9500 ?
C4 C9 1.398(4) ?
C4 C5 1.402(4) ?
C5 C6 1.385(4) ?
C5 H5 0.9500 ?
C6 C7 1.384(4) ?
C6 H6 0.9500 ?
C7 C8 1.384(4) ?
C8 C9 1.381(4) ?
C8 H8 0.9500 ?
C9 H9 0.9500 ?
C10 C11 1.385(4) ?
C10 C15 1.406(4) ?
C11 C12 1.392(4) ?
C11 H11 0.9500 ?
C12 C13 1.395(4) ?
C12 H12 0.9500 ?
C13 C14 1.379(4) ?
C13 H13 0.9500 ?
C14 C15 1.379(4) ?
C14 H14 0.9500 ?
C15 H15 0.9500 ?
O5 H51 0.8200 ?
O5 H52 0.8200 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O2 H2 O5 . 0.84 1.84 2.673(3) 171
O5 H51 O4 2_564 0.82 2.19 2.978(3) 161
O5 H52 O3 4_545 0.82 2.39 2.935(3) 125
O5 H52 O1 3_455 0.82 2.42 3.159(3) 151
C11 H11 O3 2_564 0.95 2.54 3.476(4) 170
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O1 C1 C2 C3 -64.1(4)
O2 C1 C2 C3 117.3(3)
O1 C1 C2 C10 112.3(3)
O2 C1 C2 C10 -66.3(3)
C10 C2 C3 C4 175.3(3)
C1 C2 C3 C4 -8.5(5)
C2 C3 C4 C9 151.7(3)
C2 C3 C4 C5 -31.1(5)
C9 C4 C5 C6 -3.0(4)
C3 C4 C5 C6 179.7(3)
C4 C5 C6 C7 0.2(4)
C5 C6 C7 C8 2.2(4)
C5 C6 C7 N1 -177.2(2)
O3 N1 C7 C6 10.9(4)
O4 N1 C7 C6 -170.6(3)
O3 N1 C7 C8 -168.5(3)
O4 N1 C7 C8 10.1(4)
C6 C7 C8 C9 -1.6(4)
N1 C7 C8 C9 177.7(3)
C7 C8 C9 C4 -1.4(4)
C5 C4 C9 C8 3.6(4)
C3 C4 C9 C8 -179.0(3)
C3 C2 C10 C11 157.0(3)
C1 C2 C10 C11 -19.4(4)
C3 C2 C10 C15 -22.6(4)
C1 C2 C10 C15 161.0(3)
C15 C10 C11 C12 0.9(4)
C2 C10 C11 C12 -178.7(3)
C10 C11 C12 C13 0.3(5)
C11 C12 C13 C14 -1.0(4)
C12 C13 C14 C15 0.6(4)
C13 C14 C15 C10 0.6(4)
C11 C10 C15 C14 -1.3(4)
C2 C10 C15 C14 178.3(3)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21178913
